2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C83H75Cl3N12O9 — CID 158687369

IUPAC2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCCN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.CCN(CC)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CC=CC1
InChIInChI=1S/C28H23ClN4O3.C28H27ClN4O3.C27H25ClN4O3/c29-26-23(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;1-3-33(4-2)27-23(17-25(34)35)26(29)31-24(32-27)15-18-9-13-22(14-10-18)30-28(36)21-12-11-19-7-5-6-8-20(19)16-21;1-3-32(2)26-22(16-24(33)34)25(28)30-23(31-26)14-17-8-12-21(13-9-17)29-27(35)20-11-10-18-6-4-5-7-19(18)15-20/h1-12,16H,13-15,17H2,(H,30,36)(H,34,35);5-14,16H,3-4,15,17H2,1-2H3,(H,30,36)(H,34,35);4-13,15H,3,14,16H2,1-2H3,(H,29,35)(H,33,34)
InChIKeyIFXHPAQOQIZOOT-UHFFFAOYSA-N
MW1490.95 g/mol
LogP15.94
Rot. Bonds24

About 2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 158687369) has the molecular formula C83H75Cl3N12O9 and a molecular weight of 1490.95 g/mol. Its IUPAC name is 2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID158687369
Molecular FormulaC83H75Cl3N12O9
Molecular Weight1490.95 g/mol
Exact Mass1488.48
IUPAC Name2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCCN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.CCN(CC)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CC=CC1
InChIInChI=1S/C28H23ClN4O3.C28H27ClN4O3.C27H25ClN4O3/c29-26-23(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;1-3-33(4-2)27-23(17-25(34)35)26(29)31-24(32-27)15-18-9-13-22(14-10-18)30-28(36)21-12-11-19-7-5-6-8-20(19)16-21;1-3-32(2)26-22(16-24(33)34)25(28)30-23(31-26)14-17-8-12-21(13-9-17)29-27(35)20-11-10-18-6-4-5-7-19(18)15-20/h1-12,16H,13-15,17H2,(H,30,36)(H,34,35);5-14,16H,3-4,15,17H2,1-2H3,(H,30,36)(H,34,35);4-13,15H,3,14,16H2,1-2H3,(H,29,35)(H,33,34)
InChIKeyIFXHPAQOQIZOOT-UHFFFAOYSA-N
XLogP15.94
TPSA286.26 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001490.95
LogP ≤ 515.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-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-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 158687369) is 2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CCN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.CCN(CC)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CC=CC1.
What is the InChIKey of 2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is IFXHPAQOQIZOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O3.C28H27ClN4O3.C27H25ClN4O3/c29-26-23(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;1-3-33(4-2)27-23(17-25(34)35)26(29)31-24(32-27)15-18-9-13-22(14-10-18)30-28(36)21-12-11-19-7-5-6-8-20(19)16-21;1-3-32(2)26-22(16-24(33)34)25(28)30-23(31-26)14-17-8-12-21(13-9-17)29-27(35)20-11-10-18-6-4-5-7-19(18)15-20/h1-12,16H,13-15,17H2,(H,30,36)(H,34,35);5-14,16H,3-4,15,17H2,1-2H3,(H,30,36)(H,34,35);4-13,15H,3,14,16H2,1-2H3,(H,29,35)(H,33,34).
What are the key properties of 2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 1490.95 g/mol, XLogP of 15.94, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(diethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[ethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 158687369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).