1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C18H13ClFN3O3S — CID 8652566

IUPAC1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccc(F)cc2)NC(=S)N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClFN3O3S/c1-9(24)15-16(10-2-5-12(20)6-3-10)21-18(27)22-17(15)11-4-7-13(19)14(8-11)23(25)26/h2-8,17H,1H3,(H2,21,22,27)/t17-/m1/s1
InChIKeyCGZIDHIRHOUONV-QGZVFWFLSA-N
MW405.84 g/mol
LogP3.91
Rot. Bonds4

About 1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 8652566) has the molecular formula C18H13ClFN3O3S and a molecular weight of 405.84 g/mol. Its IUPAC name is 1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID8652566
Molecular FormulaC18H13ClFN3O3S
Molecular Weight405.84 g/mol
Exact Mass405.04
IUPAC Name1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccc(F)cc2)NC(=S)N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClFN3O3S/c1-9(24)15-16(10-2-5-12(20)6-3-10)21-18(27)22-17(15)11-4-7-13(19)14(8-11)23(25)26/h2-8,17H,1H3,(H2,21,22,27)/t17-/m1/s1
InChIKeyCGZIDHIRHOUONV-QGZVFWFLSA-N
XLogP3.91
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.91
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

ethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1297413
1-[(4S)-6-(4-fluorophenyl)-4-(6-methoxynaphthalen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9069795
1-[(4R)-4-(4-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651904
1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 11930657
[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone
CID 4834818
propan-2-yl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652465
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652456
(4R)-4-(4-chloro-3-nitrophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40817227
[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802576
2-methylpropyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651648
1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9069820
1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9070174

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 8652566) is 1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is CC(=O)C1=C(c2ccc(F)cc2)NC(=S)N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is CGZIDHIRHOUONV-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H13ClFN3O3S/c1-9(24)15-16(10-2-5-12(20)6-3-10)21-18(27)22-17(15)11-4-7-13(19)14(8-11)23(25)26/h2-8,17H,1H3,(H2,21,22,27)/t17-/m1/s1.
What are the key properties of 1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 405.84 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 8652566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).