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

C20H20ClN3O3S — CID 1333172

IUPAC(4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C20H20ClN3O3S/c1-11-17(18(24-20(28)22-11)12-4-6-13(21)7-5-12)19(25)23-15-9-8-14(26-2)10-16(15)27-3/h4-10,18H,1-3H3,(H,23,25)(H2,22,24,28)/t18-/m1/s1
InChIKeyNPPJZFOIUKBNFO-GOSISDBHSA-N
MW417.92 g/mol
LogP3.79
Rot. Bonds5

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

(4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1333172) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1333172
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name(4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C20H20ClN3O3S/c1-11-17(18(24-20(28)22-11)12-4-6-13(21)7-5-12)19(25)23-15-9-8-14(26-2)10-16(15)27-3/h4-10,18H,1-3H3,(H,23,25)(H2,22,24,28)/t18-/m1/s1
InChIKeyNPPJZFOIUKBNFO-GOSISDBHSA-N
XLogP3.79
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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)-N-(2,4-dimethoxyphenyl)-4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1263715
(4R)-N-(2,5-dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42524015
4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3567509
(4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1127981
N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2886282
(4R)-4-(3-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1333037
N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874890
(4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1371016
N-(2-fluorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16957471
(4S)-N-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40840554

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1333172) is (4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of (4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is NPPJZFOIUKBNFO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-11-17(18(24-20(28)22-11)12-4-6-13(21)7-5-12)19(25)23-15-9-8-14(26-2)10-16(15)27-3/h4-10,18H,1-3H3,(H,23,25)(H2,22,24,28)/t18-/m1/s1.
What are the key properties of (4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 417.92 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1333172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).