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

C19H19N3O3S — CID 2879375

IUPAC4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC(=S)NC1c1ccc(O)cc1
InChIInChI=1S/C19H19N3O3S/c1-11-16(18(24)21-14-5-3-4-6-15(14)25-2)17(22-19(26)20-11)12-7-9-13(23)10-8-12/h3-10,17,23H,1-2H3,(H,21,24)(H2,20,22,26)
InChIKeyHCBDHIXWHXEVIQ-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.83
Rot. Bonds4

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

4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2879375) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2879375
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC(=S)NC1c1ccc(O)cc1
InChIInChI=1S/C19H19N3O3S/c1-11-16(18(24)21-14-5-3-4-6-15(14)25-2)17(22-19(26)20-11)12-7-9-13(23)10-8-12/h3-10,17,23H,1-2H3,(H,21,24)(H2,20,22,26)
InChIKeyHCBDHIXWHXEVIQ-UHFFFAOYSA-N
XLogP2.83
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 980702
4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2853735
4-(3-chlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879600
4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23966093
4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
(4S)-N-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1322115
N-(2-ethoxyphenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3514232
4-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866744
(4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1127981
(4R)-N-(2-fluorophenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7164273
(4R)-N-(2-methoxyphenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6990215
(4S)-4-(4-fluorophenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1038174

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2879375) is 4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC(=S)NC1c1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is HCBDHIXWHXEVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-11-16(18(24)21-14-5-3-4-6-15(14)25-2)17(22-19(26)20-11)12-7-9-13(23)10-8-12/h3-10,17,23H,1-2H3,(H,21,24)(H2,20,22,26).
What are the key properties of 4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2879375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).