6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one

C17H13ClN4O3S — CID 3621924

IUPAC6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one
SMILESNc1cc(=O)nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O3S/c18-12-3-7-13(8-4-12)21-15(19)9-16(23)20-17(21)26-10-11-1-5-14(6-2-11)22(24)25/h1-9H,10,19H2
InChIKeyPBRVVHGBLUHZEF-UHFFFAOYSA-N
MW388.84 g/mol
LogP3.67
Rot. Bonds5

About 6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one

6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one (PubChem CID 3621924) has the molecular formula C17H13ClN4O3S and a molecular weight of 388.84 g/mol. Its IUPAC name is 6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one
PubChem CID3621924
Molecular FormulaC17H13ClN4O3S
Molecular Weight388.84 g/mol
Exact Mass388.04
IUPAC Name6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one
SMILESNc1cc(=O)nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O3S/c18-12-3-7-13(8-4-12)21-15(19)9-16(23)20-17(21)26-10-11-1-5-14(6-2-11)22(24)25/h1-9H,10,19H2
InChIKeyPBRVVHGBLUHZEF-UHFFFAOYSA-N
XLogP3.67
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one
CID 4277996
benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 5004375
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 17337447
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 23875234
4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 124505699
5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 1483982
4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 2049760

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one?
The IUPAC name of 6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one (CID 3621924) is 6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one.
What is the SMILES notation for 6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one?
The canonical SMILES for 6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one is Nc1cc(=O)nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one?
The InChIKey is PBRVVHGBLUHZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3S/c18-12-3-7-13(8-4-12)21-15(19)9-16(23)20-17(21)26-10-11-1-5-14(6-2-11)22(24)25/h1-9H,10,19H2.
What are the key properties of 6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one?
6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one has a molecular weight of 388.84 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one is sourced from PubChem (CID 3621924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).