2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

C86H79Cl3N12O11 — CID 157333772

IUPAC2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESCN(CC(=O)O)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.CN(c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O)C1CCCCC1.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCCC1
InChIInChI=1S/C31H31ClN4O3.C28H25ClN4O3.C27H23ClN4O5/c1-36(25-9-3-2-4-10-25)30-26(19-28(37)38)29(32)34-27(35-30)17-20-11-15-24(16-12-20)33-31(39)23-14-13-21-7-5-6-8-22(21)18-23;29-26-23(17-25(34)35)27(33-13-3-4-14-33)32-24(31-26)15-18-7-11-22(12-8-18)30-28(36)21-10-9-19-5-1-2-6-20(19)16-21;1-32(15-24(35)36)26-21(14-23(33)34)25(28)30-22(31-26)12-16-6-10-20(11-7-16)29-27(37)19-9-8-17-4-2-3-5-18(17)13-19/h5-8,11-16,18,25H,2-4,9-10,17,19H2,1H3,(H,33,39)(H,37,38);1-2,5-12,16H,3-4,13-15,17H2,(H,30,36)(H,34,35);2-11,13H,12,14-15H2,1H3,(H,29,37)(H,33,34)(H,35,36)
InChIKeyBFPCKZNZWKZTKO-UHFFFAOYSA-N
MW1563.01 g/mol
LogP16.15
Rot. Bonds24

About 2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (PubChem CID 157333772) has the molecular formula C86H79Cl3N12O11 and a molecular weight of 1563.01 g/mol. Its IUPAC name is 2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
PubChem CID157333772
Molecular FormulaC86H79Cl3N12O11
Molecular Weight1563.01 g/mol
Exact Mass1560.51
IUPAC Name2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESCN(CC(=O)O)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.CN(c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O)C1CCCCC1.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCCC1
InChIInChI=1S/C31H31ClN4O3.C28H25ClN4O3.C27H23ClN4O5/c1-36(25-9-3-2-4-10-25)30-26(19-28(37)38)29(32)34-27(35-30)17-20-11-15-24(16-12-20)33-31(39)23-14-13-21-7-5-6-8-22(21)18-23;29-26-23(17-25(34)35)27(33-13-3-4-14-33)32-24(31-26)15-18-7-11-22(12-8-18)30-28(36)21-10-9-19-5-1-2-6-20(19)16-21;1-32(15-24(35)36)26-21(14-23(33)34)25(28)30-22(31-26)12-16-6-10-20(11-7-16)29-27(37)19-9-8-17-4-2-3-5-18(17)13-19/h5-8,11-16,18,25H,2-4,9-10,17,19H2,1H3,(H,33,39)(H,37,38);1-2,5-12,16H,3-4,13-15,17H2,(H,30,36)(H,34,35);2-11,13H,12,14-15H2,1H3,(H,29,37)(H,33,34)(H,35,36)
InChIKeyBFPCKZNZWKZTKO-UHFFFAOYSA-N
XLogP16.15
TPSA323.56 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001563.01
LogP ≤ 516.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid with MolForge

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Related Compounds

methyl 2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate
CID 59514501
2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid
CID 141240021
2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
CID 59514520
N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 88986549
[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
CID 91286580
2-[2-[[4-[benzoyl(methyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 162158000
2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11785197
methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane
CID 142959777
2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 161395850
[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate
CID 174506091
N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 159870918
2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
CID 59622994

Frequently Asked Questions

What is the IUPAC name of 2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (CID 157333772) is 2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is CN(CC(=O)O)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.CN(c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O)C1CCCCC1.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCCC1.
What is the InChIKey of 2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The InChIKey is BFPCKZNZWKZTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O3.C28H25ClN4O3.C27H23ClN4O5/c1-36(25-9-3-2-4-10-25)30-26(19-28(37)38)29(32)34-27(35-30)17-20-11-15-24(16-12-20)33-31(39)23-14-13-21-7-5-6-8-22(21)18-23;29-26-23(17-25(34)35)27(33-13-3-4-14-33)32-24(31-26)15-18-7-11-22(12-8-18)30-28(36)21-10-9-19-5-1-2-6-20(19)16-21;1-32(15-24(35)36)26-21(14-23(33)34)25(28)30-22(31-26)12-16-6-10-20(11-7-16)29-27(37)19-9-8-17-4-2-3-5-18(17)13-19/h5-8,11-16,18,25H,2-4,9-10,17,19H2,1H3,(H,33,39)(H,37,38);1-2,5-12,16H,3-4,13-15,17H2,(H,30,36)(H,34,35);2-11,13H,12,14-15H2,1H3,(H,29,37)(H,33,34)(H,35,36).
What are the key properties of 2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid has a molecular weight of 1563.01 g/mol, XLogP of 16.15, 24 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[carboxymethyl(methyl)amino]-6-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[cyclohexyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 157333772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).