3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one

C19H16ClFN4OS — CID 145424067

IUPAC3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one
SMILES[H]/N=C/c1c(NC)nc(SCc2cccc(F)c2)n(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C19H16ClFN4OS/c1-23-17-16(10-22)18(26)25(15-7-3-5-13(20)9-15)19(24-17)27-11-12-4-2-6-14(21)8-12/h2-10,22-23H,11H2,1H3/b22-10+
InChIKeyPBAPPUDBJJHNIQ-LSHDLFTRSA-N
MW402.88 g/mol
LogP4.36
Rot. Bonds6

About 3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one

3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one (PubChem CID 145424067) has the molecular formula C19H16ClFN4OS and a molecular weight of 402.88 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one
PubChem CID145424067
Molecular FormulaC19H16ClFN4OS
Molecular Weight402.88 g/mol
Exact Mass402.07
IUPAC Name3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one
SMILES[H]/N=C/c1c(NC)nc(SCc2cccc(F)c2)n(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C19H16ClFN4OS/c1-23-17-16(10-22)18(26)25(15-7-3-5-13(20)9-15)19(24-17)27-11-12-4-2-6-14(21)8-12/h2-10,22-23H,11H2,1H3/b22-10+
InChIKeyPBAPPUDBJJHNIQ-LSHDLFTRSA-N
XLogP4.36
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-{4-[4-(3,4-Dichloro-phenyl)-piperazin-1-yl]-4-oxo-butyl}-2-(4-fluoro-benzylsulfanyl)-5-(1-methyl-2-oxo-1,2-dihydro-pyrimidin-5-ylmethyl)-1H-pyrimidin-4-one
CID 9917667
1-{2-[4-(4-Chloro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-2-(4-fluoro-benzylsulfanyl)-5-(1-methyl-2-oxo-1,2-dihydro-pyrimidin-5-ylmethyl)-1H-pyrimidin-4-one
CID 44300306
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(3-chlorophenyl)acetamide
CID 1264253
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-chlorophenyl)propanamide
CID 3352225
2-({6-benzyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}sulfanyl)-N-(5-chloro-2-methylphenyl)acetamide
CID 135546908
N-(2-chlorophenyl)-2-{[6-(4-fluorobenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 135546914
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(3-chlorophenyl)propanamide
CID 4919116
N-(3-chloro-4-methylphenyl)-2-((3-(4-fluorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155411
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2155438
(2E)-N-(3-chloro-4-methylphenyl)-2-[(3-fluorophenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3591502
(2Z)-2-[(3-chloro-4-methylphenyl)imino]-N-(4-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3848768
(2E)-N-(3-chloro-4-methylphenyl)-2-[(4-fluorophenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5186550

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one?
The IUPAC name of 3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one (CID 145424067) is 3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one.
What is the SMILES notation for 3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one?
The canonical SMILES for 3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one is [H]/N=C/c1c(NC)nc(SCc2cccc(F)c2)n(-c2cccc(Cl)c2)c1=O.
What is the InChIKey of 3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one?
The InChIKey is PBAPPUDBJJHNIQ-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H16ClFN4OS/c1-23-17-16(10-22)18(26)25(15-7-3-5-13(20)9-15)19(24-17)27-11-12-4-2-6-14(21)8-12/h2-10,22-23H,11H2,1H3/b22-10+.
What are the key properties of 3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one?
3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one has a molecular weight of 402.88 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one is sourced from PubChem (CID 145424067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).