[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone

C18H13Cl2N3O3S — CID 4834818

IUPAC[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1
InChIInChI=1S/C18H13Cl2N3O3S/c1-9-15(17(24)10-2-5-12(19)6-3-10)16(22-18(27)21-9)11-4-7-13(20)14(8-11)23(25)26/h2-8,16H,1H3,(H2,21,22,27)
InChIKeyZKVRBIFEANLQCG-UHFFFAOYSA-N
MW422.29 g/mol
LogP4.58
Rot. Bonds4

About [4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone

[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone (PubChem CID 4834818) has the molecular formula C18H13Cl2N3O3S and a molecular weight of 422.29 g/mol. Its IUPAC name is [4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone
PubChem CID4834818
Molecular FormulaC18H13Cl2N3O3S
Molecular Weight422.29 g/mol
Exact Mass421.01
IUPAC Name[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1
InChIInChI=1S/C18H13Cl2N3O3S/c1-9-15(17(24)10-2-5-12(19)6-3-10)16(22-18(27)21-9)11-4-7-13(20)14(8-11)23(25)26/h2-8,16H,1H3,(H2,21,22,27)
InChIKeyZKVRBIFEANLQCG-UHFFFAOYSA-N
XLogP4.58
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652465
2-methylpropyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651648
[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802576
(4R)-4-(4-chloro-3-nitrophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40817227
[(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone
CID 25425963
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885703
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652456
1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8652566
ethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1297413
2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4171485
1-[4-(2-chloro-5-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 102324236
(6S)-6-(4-chloro-3-nitrophenyl)-N,N,3,4-tetramethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 29354515

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone (CID 4834818) is [4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone is CC1=C(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1.
What is the InChIKey of [4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone?
The InChIKey is ZKVRBIFEANLQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O3S/c1-9-15(17(24)10-2-5-12(19)6-3-10)16(22-18(27)21-9)11-4-7-13(20)14(8-11)23(25)26/h2-8,16H,1H3,(H2,21,22,27).
What are the key properties of [4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone?
[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone has a molecular weight of 422.29 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 4834818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).