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

C18H15BrClN3O2S — CID 2860864

IUPAC4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cc(Br)ccc2O)NC(=S)N1
InChIInChI=1S/C18H15BrClN3O2S/c1-9-15(17(25)22-12-5-3-11(20)4-6-12)16(23-18(26)21-9)13-8-10(19)2-7-14(13)24/h2-8,16,24H,1H3,(H,22,25)(H2,21,23,26)
InChIKeyGXOZAVCOZLINCM-UHFFFAOYSA-N
MW452.76 g/mol
LogP4.24
Rot. Bonds3

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

4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2860864) has the molecular formula C18H15BrClN3O2S and a molecular weight of 452.76 g/mol. Its IUPAC name is 4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2860864
Molecular FormulaC18H15BrClN3O2S
Molecular Weight452.76 g/mol
Exact Mass450.98
IUPAC Name4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cc(Br)ccc2O)NC(=S)N1
InChIInChI=1S/C18H15BrClN3O2S/c1-9-15(17(25)22-12-5-3-11(20)4-6-12)16(23-18(26)21-9)13-8-10(19)2-7-14(13)24/h2-8,16,24H,1H3,(H,22,25)(H2,21,23,26)
InChIKeyGXOZAVCOZLINCM-UHFFFAOYSA-N
XLogP4.24
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.76
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-2-hydroxyphenyl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2849587
(4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111451
4-(5-bromo-2-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2852399
4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42996690
4-(5-bromo-2-ethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25239141
4-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2951730
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25187884
(4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2192384
(4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7290295
N-(4-bromophenyl)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3943247
(4S)-4-(2,4-dichlorophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1324128
(4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1302560

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2860864) is 4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cc(Br)ccc2O)NC(=S)N1.
What is the InChIKey of 4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is GXOZAVCOZLINCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN3O2S/c1-9-15(17(25)22-12-5-3-11(20)4-6-12)16(23-18(26)21-9)13-8-10(19)2-7-14(13)24/h2-8,16,24H,1H3,(H,22,25)(H2,21,23,26).
What are the key properties of 4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 452.76 g/mol, XLogP of 4.24, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2860864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).