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

C18H18N4O2S — CID 135467389

IUPACN-benzyl-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(C)c2c(=O)[nH]c(SCC(=O)NCc3ccccc3)nc2n1
InChIInChI=1S/C18H18N4O2S/c1-11-8-12(2)20-16-15(11)17(24)22-18(21-16)25-10-14(23)19-9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,21,22,24)
InChIKeyLWFCKAMYHRHYHA-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.34
Rot. Bonds5

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

N-benzyl-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135467389) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-benzyl-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135467389
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-benzyl-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(C)c2c(=O)[nH]c(SCC(=O)NCc3ccccc3)nc2n1
InChIInChI=1S/C18H18N4O2S/c1-11-8-12(2)20-16-15(11)17(24)22-18(21-16)25-10-14(23)19-9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,21,22,24)
InChIKeyLWFCKAMYHRHYHA-UHFFFAOYSA-N
XLogP2.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Ethyl-phenylamino)-4,6-dimethyl-nicotinamide
CID 712047
2-({4-Hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl}sulfanyl)-1-(morpholin-4-yl)ethan-1-one
CID 135406328
5,7-dimethylpyrido[2,3-d]pyrimidin-4(3H)-one
CID 135408240
2-Butylamino-6-phenyl-4-trifluoromethyl-nicotinamide
CID 1904911
2-[(Anilinocarbonyl)amino]-4,6-dimethylnicotinamide
CID 4362481
2-({4-Hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl}sulfanyl)-1-(piperidin-1-yl)ethan-1-one
CID 135412573
N-(4-acetylphenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide
CID 1996177
1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid (2-o-tolyl-ethyl)-amide
CID 859258
2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide
CID 1213138
2-[(4-oxo-3-phenyl-3,4,6,7,8,9-hexahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-N-phenylacetamide
CID 1949422
N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide
CID 2012194
1-Benzyl-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2101204

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 135467389) is N-benzyl-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(C)c2c(=O)[nH]c(SCC(=O)NCc3ccccc3)nc2n1.
What is the InChIKey of N-benzyl-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is LWFCKAMYHRHYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11-8-12(2)20-16-15(11)17(24)22-18(21-16)25-10-14(23)19-9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,21,22,24).
What are the key properties of N-benzyl-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-benzyl-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 354.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135467389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).