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

C18H14BrFN4O3S — CID 42996690

IUPAC4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2cc(Br)ccc2F)NC(=S)N1
InChIInChI=1S/C18H14BrFN4O3S/c1-9-15(17(25)22-11-3-5-12(6-4-11)24(26)27)16(23-18(28)21-9)13-8-10(19)2-7-14(13)20/h2-8,16H,1H3,(H,22,25)(H2,21,23,28)
InChIKeyLLAXTOSHKHVDGL-UHFFFAOYSA-N
MW465.30 g/mol
LogP3.93
Rot. Bonds4

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

4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 42996690) has the molecular formula C18H14BrFN4O3S and a molecular weight of 465.30 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID42996690
Molecular FormulaC18H14BrFN4O3S
Molecular Weight465.30 g/mol
Exact Mass464.00
IUPAC Name4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2cc(Br)ccc2F)NC(=S)N1
InChIInChI=1S/C18H14BrFN4O3S/c1-9-15(17(25)22-11-3-5-12(6-4-11)24(26)27)16(23-18(28)21-9)13-8-10(19)2-7-14(13)20/h2-8,16H,1H3,(H,22,25)(H2,21,23,28)
InChIKeyLLAXTOSHKHVDGL-UHFFFAOYSA-N
XLogP3.93
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 53.93
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-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2860864
(4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7477022
N-(4-bromophenyl)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3943247
4-(5-bromo-2-ethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25239141
(4S)-4-(2-bromophenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1291744
(4S)-4-(2-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111617
(4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2192384
4-(2,4-difluoro-5-nitrophenyl)-N-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 78893123
(4S)-4-(3-bromophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1330801
N-(4-ethoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3123371
(4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111451
(4R)-4-(4-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7800354

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 42996690) is 4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2cc(Br)ccc2F)NC(=S)N1.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is LLAXTOSHKHVDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN4O3S/c1-9-15(17(25)22-11-3-5-12(6-4-11)24(26)27)16(23-18(28)21-9)13-8-10(19)2-7-14(13)20/h2-8,16H,1H3,(H,22,25)(H2,21,23,28).
What are the key properties of 4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 465.30 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 42996690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).