2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate

C31H20Cl2F2N6O6 — CID 160944574

IUPAC2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)nc2ncccc12.COc1c(Cl)ccc(-c2nc(C(=O)O)c3cccnc3n2)c1F
InChIInChI=1S/C16H11ClFN3O3.C15H9ClFN3O3/c1-23-13-10(17)6-5-8(11(13)18)15-20-12(16(22)24-2)9-4-3-7-19-14(9)21-15;1-23-12-9(16)5-4-7(10(12)17)14-19-11(15(21)22)8-3-2-6-18-13(8)20-14/h3-7H,1-2H3;2-6H,1H3,(H,21,22)
InChIKeySUYGUFAKBQVOII-UHFFFAOYSA-N
MW681.44 g/mol
LogP6.47
Rot. Bonds6

About 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate

2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate (PubChem CID 160944574) has the molecular formula C31H20Cl2F2N6O6 and a molecular weight of 681.44 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate
PubChem CID160944574
Molecular FormulaC31H20Cl2F2N6O6
Molecular Weight681.44 g/mol
Exact Mass680.08
IUPAC Name2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)nc2ncccc12.COc1c(Cl)ccc(-c2nc(C(=O)O)c3cccnc3n2)c1F
InChIInChI=1S/C16H11ClFN3O3.C15H9ClFN3O3/c1-23-13-10(17)6-5-8(11(13)18)15-20-12(16(22)24-2)9-4-3-7-19-14(9)21-15;1-23-12-9(16)5-4-7(10(12)17)14-19-11(15(21)22)8-3-2-6-18-13(8)20-14/h3-7H,1-2H3;2-6H,1H3,(H,21,22)
InChIKeySUYGUFAKBQVOII-UHFFFAOYSA-N
XLogP6.47
TPSA159.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.44
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate?
The IUPAC name of 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate (CID 160944574) is 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate.
What is the SMILES notation for 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate?
The canonical SMILES for 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)nc2ncccc12.COc1c(Cl)ccc(-c2nc(C(=O)O)c3cccnc3n2)c1F.
What is the InChIKey of 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate?
The InChIKey is SUYGUFAKBQVOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O3.C15H9ClFN3O3/c1-23-13-10(17)6-5-8(11(13)18)15-20-12(16(22)24-2)9-4-3-7-19-14(9)21-15;1-23-12-9(16)5-4-7(10(12)17)14-19-11(15(21)22)8-3-2-6-18-13(8)20-14/h3-7H,1-2H3;2-6H,1H3,(H,21,22).
What are the key properties of 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate?
2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate has a molecular weight of 681.44 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 160944574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).