2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate

C39H32Cl2N6O4 — CID 158373022

IUPAC2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2Cl)nc1.Cc1ccc(Nc2cnc(-c3ccccc3Cl)nc2)c(C(=O)O)c1
InChIInChI=1S/C21H18ClN3O2.C18H14ClN3O2/c1-27-21(26)17-10-14(13-6-7-13)8-9-19(17)25-15-11-23-20(24-12-15)16-4-2-3-5-18(16)22;1-11-6-7-16(14(8-11)18(23)24)22-12-9-20-17(21-10-12)13-4-2-3-5-15(13)19/h2-5,8-13,25H,6-7H2,1H3;2-10,22H,1H3,(H,23,24)
InChIKeyGUVVFLVUIUBRPY-UHFFFAOYSA-N
MW719.63 g/mol
LogP9.75
Rot. Bonds9

About 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate

2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate (PubChem CID 158373022) has the molecular formula C39H32Cl2N6O4 and a molecular weight of 719.63 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate.

Molecular Properties

Compound Name2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate
PubChem CID158373022
Molecular FormulaC39H32Cl2N6O4
Molecular Weight719.63 g/mol
Exact Mass718.19
IUPAC Name2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2Cl)nc1.Cc1ccc(Nc2cnc(-c3ccccc3Cl)nc2)c(C(=O)O)c1
InChIInChI=1S/C21H18ClN3O2.C18H14ClN3O2/c1-27-21(26)17-10-14(13-6-7-13)8-9-19(17)25-15-11-23-20(24-12-15)16-4-2-3-5-18(16)22;1-11-6-7-16(14(8-11)18(23)24)22-12-9-20-17(21-10-12)13-4-2-3-5-15(13)19/h2-5,8-13,25H,6-7H2,1H3;2-10,22H,1H3,(H,23,24)
InChIKeyGUVVFLVUIUBRPY-UHFFFAOYSA-N
XLogP9.75
TPSA139.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.63
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate?
The IUPAC name of 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate (CID 158373022) is 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate.
What is the SMILES notation for 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate?
The canonical SMILES for 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate is COC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2Cl)nc1.Cc1ccc(Nc2cnc(-c3ccccc3Cl)nc2)c(C(=O)O)c1.
What is the InChIKey of 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate?
The InChIKey is GUVVFLVUIUBRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2.C18H14ClN3O2/c1-27-21(26)17-10-14(13-6-7-13)8-9-19(17)25-15-11-23-20(24-12-15)16-4-2-3-5-18(16)22;1-11-6-7-16(14(8-11)18(23)24)22-12-9-20-17(21-10-12)13-4-2-3-5-15(13)19/h2-5,8-13,25H,6-7H2,1H3;2-10,22H,1H3,(H,23,24).
What are the key properties of 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate?
2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate has a molecular weight of 719.63 g/mol, XLogP of 9.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate is sourced from PubChem (CID 158373022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).