4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C18H13F3N4O3S — CID 78893123

IUPAC4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(F)c2)C(c2cc([N+](=O)[O-])c(F)cc2F)NC(=S)N1
InChIInChI=1S/C18H13F3N4O3S/c1-8-15(17(26)23-10-4-2-3-9(19)5-10)16(24-18(29)22-8)11-6-14(25(27)28)13(21)7-12(11)20/h2-7,16H,1H3,(H,23,26)(H2,22,24,29)
InChIKeyBDDKXKDFHLHWGS-UHFFFAOYSA-N
MW422.39 g/mol
LogP3.44
Rot. Bonds4

About 4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 78893123) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is 4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID78893123
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC Name4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(F)c2)C(c2cc([N+](=O)[O-])c(F)cc2F)NC(=S)N1
InChIInChI=1S/C18H13F3N4O3S/c1-8-15(17(26)23-10-4-2-3-9(19)5-10)16(24-18(29)22-8)11-6-14(25(27)28)13(21)7-12(11)20/h2-7,16H,1H3,(H,23,26)(H2,22,24,29)
InChIKeyBDDKXKDFHLHWGS-UHFFFAOYSA-N
XLogP3.44
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.44
H-Bond Donors ≤ 53
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

4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42996690
(4R)-4-(3-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 26011412
(4S)-N-(3-chlorophenyl)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7816595
4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42991653
(4S)-4-(2,4-dichlorophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1324128
2,5-difluoro-N-(3-fluorophenyl)-4-nitrobenzamide
CID 115736115
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25187884
(4S)-4-(2-bromophenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1291744
(4R)-N-(3,4-difluorophenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1337399
(4S)-4-(2-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111617
(4R)-N-(3-methoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7801230
4-(2-chlorophenyl)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874495

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 78893123) is 4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cccc(F)c2)C(c2cc([N+](=O)[O-])c(F)cc2F)NC(=S)N1.
What is the InChIKey of 4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is BDDKXKDFHLHWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S/c1-8-15(17(26)23-10-4-2-3-9(19)5-10)16(24-18(29)22-8)11-6-14(25(27)28)13(21)7-12(11)20/h2-7,16H,1H3,(H,23,26)(H2,22,24,29).
What are the key properties of 4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 422.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 78893123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).