(5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C23H22N4O3S — CID 136885178

IUPAC(5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccccc1CSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccccc1C)CC(=O)N2
InChIInChI=1S/C23H22N4O3S/c1-13-7-3-5-9-15(13)12-31-23-26-20-19(22(30)27-23)16(11-18(28)25-20)21(29)24-17-10-6-4-8-14(17)2/h3-10,16H,11-12H2,1-2H3,(H,24,29)(H2,25,26,27,28,30)/t16-/m1/s1
InChIKeyHNPHMCLMXUZZSL-MRXNPFEDSA-N
MW434.52 g/mol
LogP3.74
Rot. Bonds5

About (5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136885178) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is (5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136885178
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name(5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccccc1CSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccccc1C)CC(=O)N2
InChIInChI=1S/C23H22N4O3S/c1-13-7-3-5-9-15(13)12-31-23-26-20-19(22(30)27-23)16(11-18(28)25-20)21(29)24-17-10-6-4-8-14(17)2/h3-10,16H,11-12H2,1-2H3,(H,24,29)(H2,25,26,27,28,30)/t16-/m1/s1
InChIKeyHNPHMCLMXUZZSL-MRXNPFEDSA-N
XLogP3.74
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986678
N-(2-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986686
(5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884951
(5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885047
(5R)-N-(5-fluoro-2-methylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885529
N-(2-ethylphenyl)-2-ethylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986551
2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986851
(5R)-N-(2-ethylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884875
N-(2-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986720
(5S)-N-(2-ethylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885108
(5S)-N-(2-bromophenyl)-2-ethylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884907
(5R)-2-ethylsulfanyl-N-(2-fluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884914

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136885178) is (5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1ccccc1CSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccccc1C)CC(=O)N2.
What is the InChIKey of (5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is HNPHMCLMXUZZSL-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-13-7-3-5-9-15(13)12-31-23-26-20-19(22(30)27-23)16(11-18(28)25-20)21(29)24-17-10-6-4-8-14(17)2/h3-10,16H,11-12H2,1-2H3,(H,24,29)(H2,25,26,27,28,30)/t16-/m1/s1.
What are the key properties of (5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136885178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).