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

C18H19BrN4O3S — CID 136884996

IUPAC(5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Br)cc1C)CC(=O)N2
InChIInChI=1S/C18H19BrN4O3S/c1-3-6-27-18-22-15-14(17(26)23-18)11(8-13(24)21-15)16(25)20-12-5-4-10(19)7-9(12)2/h4-5,7,11H,3,6,8H2,1-2H3,(H,20,25)(H2,21,22,23,24,26)/t11-/m1/s1
InChIKeyCMRMBVHEHMKKGD-LLVKDONJSA-N
MW451.35 g/mol
LogP3.41
Rot. Bonds5

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

(5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136884996) has the molecular formula C18H19BrN4O3S and a molecular weight of 451.35 g/mol. Its IUPAC name is (5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136884996
Molecular FormulaC18H19BrN4O3S
Molecular Weight451.35 g/mol
Exact Mass450.04
IUPAC Name(5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Br)cc1C)CC(=O)N2
InChIInChI=1S/C18H19BrN4O3S/c1-3-6-27-18-22-15-14(17(26)23-18)11(8-13(24)21-15)16(25)20-12-5-4-10(19)7-9(12)2/h4-5,7,11H,3,6,8H2,1-2H3,(H,20,25)(H2,21,22,23,24,26)/t11-/m1/s1
InChIKeyCMRMBVHEHMKKGD-LLVKDONJSA-N
XLogP3.41
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-N-(4-bromo-2-methylphenyl)-2-butylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885042
(5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884891
(5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884951
(5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885452
(5R)-2-butylsulfanyl-N-(5-chloro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885038
(5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885047
(5S)-N-(3-bromophenyl)-2-ethylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884909
(5S)-N-(2-bromophenyl)-2-ethylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884907
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986825
(5S)-2-butylsulfanyl-N-(2,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885545
(5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885035
N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986678

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136884996) is (5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is CCCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Br)cc1C)CC(=O)N2.
What is the InChIKey of (5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is CMRMBVHEHMKKGD-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19BrN4O3S/c1-3-6-27-18-22-15-14(17(26)23-18)11(8-13(24)21-15)16(25)20-12-5-4-10(19)7-9(12)2/h4-5,7,11H,3,6,8H2,1-2H3,(H,20,25)(H2,21,22,23,24,26)/t11-/m1/s1.
What are the key properties of (5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 451.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136884996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).