dimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate

C24H19Cl2N5O7 — CID 136719654

IUPACdimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc(C(=O)OC)c1
InChIInChI=1S/C24H19Cl2N5O7/c1-37-22(35)10-5-11(23(36)38-2)7-13(6-10)27-20(33)14-9-17(32)29-19-18(14)21(34)31-24(30-19)28-16-4-3-12(25)8-15(16)26/h3-8,14H,9H2,1-2H3,(H,27,33)(H3,28,29,30,31,32,34)/t14-/m0/s1
InChIKeyKTHDLKYPUXIFDQ-AWEZNQCLSA-N
MW560.35 g/mol
LogP3.46
Rot. Bonds6

About dimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 136719654) has the molecular formula C24H19Cl2N5O7 and a molecular weight of 560.35 g/mol. Its IUPAC name is dimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID136719654
Molecular FormulaC24H19Cl2N5O7
Molecular Weight560.35 g/mol
Exact Mass559.07
IUPAC Namedimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc(C(=O)OC)c1
InChIInChI=1S/C24H19Cl2N5O7/c1-37-22(35)10-5-11(23(36)38-2)7-13(6-10)27-20(33)14-9-17(32)29-19-18(14)21(34)31-24(30-19)28-16-4-3-12(25)8-15(16)26/h3-8,14H,9H2,1-2H3,(H,27,33)(H3,28,29,30,31,32,34)/t14-/m0/s1
InChIKeyKTHDLKYPUXIFDQ-AWEZNQCLSA-N
XLogP3.46
TPSA168.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.35
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze dimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

(5S)-2-(2,4-dichloroanilino)-N-(3,4-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876237
butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136719655
(5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876274
(5S)-2-anilino-N-(2,4-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875928
(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876303
(5R)-2-(3-chloroanilino)-N-(2,4-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876105
(5S)-2-(4-chloroanilino)-N-(3,5-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876012
(5R)-N-(2,5-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876389
dimethyl 5-[[(5S)-4,7-dioxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate
CID 135937709
(5R)-2-(4-chloroanilino)-N-(5-chloro-2-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876040
(5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876260
(5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876554

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate (CID 136719654) is dimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is KTHDLKYPUXIFDQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H19Cl2N5O7/c1-37-22(35)10-5-11(23(36)38-2)7-13(6-10)27-20(33)14-9-17(32)29-19-18(14)21(34)31-24(30-19)28-16-4-3-12(25)8-15(16)26/h3-8,14H,9H2,1-2H3,(H,27,33)(H3,28,29,30,31,32,34)/t14-/m0/s1.
What are the key properties of dimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 560.35 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 136719654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).