5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one

C20H17N3OS — CID 157250404

IUPAC5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILES[C-]#[N+]c1c(-c2ccc(C)cc2)nc(SCc2cccc(C)c2)[nH]c1=O
InChIInChI=1S/C20H17N3OS/c1-13-7-9-16(10-8-13)17-18(21-3)19(24)23-20(22-17)25-12-15-6-4-5-14(2)11-15/h4-11H,12H2,1-2H3,(H,22,23,24)
InChIKeyVEKNRXHNLBCKRM-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.90
Rot. Bonds4

About 5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one

5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 157250404) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID157250404
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILES[C-]#[N+]c1c(-c2ccc(C)cc2)nc(SCc2cccc(C)c2)[nH]c1=O
InChIInChI=1S/C20H17N3OS/c1-13-7-9-16(10-8-13)17-18(21-3)19(24)23-20(22-17)25-12-15-6-4-5-14(2)11-15/h4-11H,12H2,1-2H3,(H,22,23,24)
InChIKeyVEKNRXHNLBCKRM-UHFFFAOYSA-N
XLogP4.90
TPSA50.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 157250401
2-[[4-[[5-isocyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137100564
2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230
6-[(4-methoxyphenyl)methyl]-3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135561373
1-(4-methoxyphenyl)-6-[(3-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637707
2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 40517093
2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole
CID 72704442
5,6-bis(4-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazine
CID 7351661
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
(5S)-N-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885216
2-[(4-methylphenyl)methylsulfanyl]-4,5-diphenyl-1H-imidazole
CID 3773711
(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880414

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 157250404) is 5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is [C-]#[N+]c1c(-c2ccc(C)cc2)nc(SCc2cccc(C)c2)[nH]c1=O.
What is the InChIKey of 5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is VEKNRXHNLBCKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-13-7-9-16(10-8-13)17-18(21-3)19(24)23-20(22-17)25-12-15-6-4-5-14(2)11-15/h4-11H,12H2,1-2H3,(H,22,23,24).
What are the key properties of 5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 347.44 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 157250404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).