(2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

C18H17BrN4O2S — CID 135877142

IUPAC(2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(C)c2c(=O)[nH]c(S[C@@H](C)C(=O)Nc3ccc(Br)cc3)nc2n1
InChIInChI=1S/C18H17BrN4O2S/c1-9-8-10(2)20-15-14(9)17(25)23-18(22-15)26-11(3)16(24)21-13-6-4-12(19)5-7-13/h4-8,11H,1-3H3,(H,21,24)(H,20,22,23,25)/t11-/m0/s1
InChIKeyDIIDQHVQWPKIIQ-NSHDSACASA-N
MW433.33 g/mol
LogP3.82
Rot. Bonds4

About (2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

(2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 135877142) has the molecular formula C18H17BrN4O2S and a molecular weight of 433.33 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID135877142
Molecular FormulaC18H17BrN4O2S
Molecular Weight433.33 g/mol
Exact Mass432.03
IUPAC Name(2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(C)c2c(=O)[nH]c(S[C@@H](C)C(=O)Nc3ccc(Br)cc3)nc2n1
InChIInChI=1S/C18H17BrN4O2S/c1-9-8-10(2)20-15-14(9)17(25)23-18(22-15)26-11(3)16(24)21-13-6-4-12(19)5-7-13/h4-8,11H,1-3H3,(H,21,24)(H,20,22,23,25)/t11-/m0/s1
InChIKeyDIIDQHVQWPKIIQ-NSHDSACASA-N
XLogP3.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(4-acetylphenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135926190
(2S)-N-(4-chloro-2-fluorophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135938075
(2S)-N-(4-bromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 1132604
(2R)-N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135783764
N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135410556
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide
CID 7756095
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136685856
N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135939854
ethyl 4-[[(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
CID 135829980
N-(4-methylphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686307
2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 135671583
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 135420393

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 135877142) is (2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is Cc1cc(C)c2c(=O)[nH]c(S[C@@H](C)C(=O)Nc3ccc(Br)cc3)nc2n1.
What is the InChIKey of (2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is DIIDQHVQWPKIIQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H17BrN4O2S/c1-9-8-10(2)20-15-14(9)17(25)23-18(22-15)26-11(3)16(24)21-13-6-4-12(19)5-7-13/h4-8,11H,1-3H3,(H,21,24)(H,20,22,23,25)/t11-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
(2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 433.33 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135877142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).