4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C21H21ClN4O3S — CID 3567509

IUPAC4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(C=NNC(=O)C2=C(C)NC(=S)NC2c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C21H21ClN4O3S/c1-12-18(19(25-21(30)24-12)13-4-7-15(22)8-5-13)20(27)26-23-11-14-6-9-16(28-2)10-17(14)29-3/h4-11,19H,1-3H3,(H,26,27)(H2,24,25,30)
InChIKeyUKYKPZLIQWYLTQ-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.30
Rot. Bonds6

About 4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 3567509) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID3567509
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(C=NNC(=O)C2=C(C)NC(=S)NC2c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C21H21ClN4O3S/c1-12-18(19(25-21(30)24-12)13-4-7-15(22)8-5-13)20(27)26-23-11-14-6-9-16(28-2)10-17(14)29-3/h4-11,19H,1-3H3,(H,26,27)(H2,24,25,30)
InChIKeyUKYKPZLIQWYLTQ-UHFFFAOYSA-N
XLogP3.30
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1333172
(4S)-N-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1322115
4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2909603
(4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 701436
methyl (4R)-4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 724373
N-[(2,4-dimethoxyphenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 760422
(4R)-N-(2,5-dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42524015
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 6113425
(4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1127981
4-(3-chlorophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879759
N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2886282
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 6900272

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 3567509) is 4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(C=NNC(=O)C2=C(C)NC(=S)NC2c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is UKYKPZLIQWYLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-12-18(19(25-21(30)24-12)13-4-7-15(22)8-5-13)20(27)26-23-11-14-6-9-16(28-2)10-17(14)29-3/h4-11,19H,1-3H3,(H,26,27)(H2,24,25,30).
What are the key properties of 4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 444.94 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 3567509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).