2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C84H79Cl3N12O11 — CID 158480658

IUPAC2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCC(C)N(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.COCCN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCOCC1
InChIInChI=1S/C28H25ClN4O4.C28H27ClN4O4.C28H27ClN4O3/c29-26-23(17-25(34)35)27(33-11-13-37-14-12-33)32-24(31-26)15-18-5-9-22(10-6-18)30-28(36)21-8-7-19-3-1-2-4-20(19)16-21;1-33(13-14-37-2)27-23(17-25(34)35)26(29)31-24(32-27)15-18-7-11-22(12-8-18)30-28(36)21-10-9-19-5-3-4-6-20(19)16-21;1-17(2)33(3)27-23(16-25(34)35)26(29)31-24(32-27)14-18-8-12-22(13-9-18)30-28(36)21-11-10-19-6-4-5-7-20(19)15-21/h1-10,16H,11-15,17H2,(H,30,36)(H,34,35);3-12,16H,13-15,17H2,1-2H3,(H,30,36)(H,34,35);4-13,15,17H,14,16H2,1-3H3,(H,30,36)(H,34,35)
InChIKeyHHMDFZXRFNGYOK-UHFFFAOYSA-N
MW1538.99 g/mol
LogP15.02
Rot. Bonds25

About 2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 158480658) has the molecular formula C84H79Cl3N12O11 and a molecular weight of 1538.99 g/mol. Its IUPAC name is 2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID158480658
Molecular FormulaC84H79Cl3N12O11
Molecular Weight1538.99 g/mol
Exact Mass1536.51
IUPAC Name2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCC(C)N(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.COCCN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCOCC1
InChIInChI=1S/C28H25ClN4O4.C28H27ClN4O4.C28H27ClN4O3/c29-26-23(17-25(34)35)27(33-11-13-37-14-12-33)32-24(31-26)15-18-5-9-22(10-6-18)30-28(36)21-8-7-19-3-1-2-4-20(19)16-21;1-33(13-14-37-2)27-23(17-25(34)35)26(29)31-24(32-27)15-18-7-11-22(12-8-18)30-28(36)21-10-9-19-5-3-4-6-20(19)16-21;1-17(2)33(3)27-23(16-25(34)35)26(29)31-24(32-27)14-18-8-12-22(13-9-18)30-28(36)21-11-10-19-6-4-5-7-20(19)15-21/h1-10,16H,11-15,17H2,(H,30,36)(H,34,35);3-12,16H,13-15,17H2,1-2H3,(H,30,36)(H,34,35);4-13,15,17H,14,16H2,1-3H3,(H,30,36)(H,34,35)
InChIKeyHHMDFZXRFNGYOK-UHFFFAOYSA-N
XLogP15.02
TPSA304.72 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001538.99
LogP ≤ 515.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 158480658) is 2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CC(C)N(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.COCCN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCOCC1.
What is the InChIKey of 2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is HHMDFZXRFNGYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O4.C28H27ClN4O4.C28H27ClN4O3/c29-26-23(17-25(34)35)27(33-11-13-37-14-12-33)32-24(31-26)15-18-5-9-22(10-6-18)30-28(36)21-8-7-19-3-1-2-4-20(19)16-21;1-33(13-14-37-2)27-23(17-25(34)35)26(29)31-24(32-27)15-18-7-11-22(12-8-18)30-28(36)21-10-9-19-5-3-4-6-20(19)16-21;1-17(2)33(3)27-23(16-25(34)35)26(29)31-24(32-27)14-18-8-12-22(13-9-18)30-28(36)21-11-10-19-6-4-5-7-20(19)15-21/h1-10,16H,11-15,17H2,(H,30,36)(H,34,35);3-12,16H,13-15,17H2,1-2H3,(H,30,36)(H,34,35);4-13,15,17H,14,16H2,1-3H3,(H,30,36)(H,34,35).
What are the key properties of 2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 1538.99 g/mol, XLogP of 15.02, 25 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[2-methoxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl(propan-2-yl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 158480658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).