8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one

C21H17N3OS — CID 171985892

IUPAC8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one
SMILESCc1c2c(=O)ccn(Cc3ccccc3)c2nc(=S)n1-c1ccccc1
InChIInChI=1S/C21H17N3OS/c1-15-19-18(25)12-13-23(14-16-8-4-2-5-9-16)20(19)22-21(26)24(15)17-10-6-3-7-11-17/h2-13H,14H2,1H3
InChIKeyLZARAOLRNKBNGY-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.27
Rot. Bonds3

About 8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one

8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one (PubChem CID 171985892) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one
PubChem CID171985892
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one
SMILESCc1c2c(=O)ccn(Cc3ccccc3)c2nc(=S)n1-c1ccccc1
InChIInChI=1S/C21H17N3OS/c1-15-19-18(25)12-13-23(14-16-8-4-2-5-9-16)20(19)22-21(26)24(15)17-10-6-3-7-11-17/h2-13H,14H2,1H3
InChIKeyLZARAOLRNKBNGY-UHFFFAOYSA-N
XLogP4.27
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-Acetyl-4-(benzylamino)-6-methyl-1-phenylpyrimidin-2-one
CID 747912
1-[6-Methyl-1-phenyl-4-(1-pyrrolidinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 687391
1-[1-Benzyl-4-(4-benzyl-1-piperazinyl)-6-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1226365
1-{6-Methyl-1-phenyl-4-[(2-phenylethyl)amino]-2-thioxo-1,2-dihydropyrimidin-5-yl}ethanone
CID 1358228
1-(6-Methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
CID 873512
10-benzyl-3-methylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dione
CID 929592
1-[1-(2,5-Dimethylphenyl)-6-methyl-4-(4-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
CID 1315815
1-{1-Benzyl-4-[4-(4-fluorophenyl)-1-piperazinyl]-6-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone
CID 1343548
1-[6-Methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 1357539
3-Butyl-10-o-tolyl-10H-pyrimido[4,5-b]quinoline-2,4-dione
CID 1869633
1-[4-(4-Benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 5184323
10-Ethyl-2-phenylpyrimido[4,5-b]quinolin-4-one
CID 44421988

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one (CID 171985892) is 8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one is Cc1c2c(=O)ccn(Cc3ccccc3)c2nc(=S)n1-c1ccccc1.
What is the InChIKey of 8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one?
The InChIKey is LZARAOLRNKBNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-15-19-18(25)12-13-23(14-16-8-4-2-5-9-16)20(19)22-21(26)24(15)17-10-6-3-7-11-17/h2-13H,14H2,1H3.
What are the key properties of 8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one?
8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one has a molecular weight of 359.45 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-4-methyl-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 171985892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).