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

C20H20ClN3O2S — CID 1371016

IUPAC(4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C20H20ClN3O2S/c1-11-7-8-14(21)10-16(11)23-19(25)17-12(2)22-20(27)24-18(17)13-5-4-6-15(9-13)26-3/h4-10,18H,1-3H3,(H,23,25)(H2,22,24,27)/t18-/m1/s1
InChIKeyUVBSXBIPIVKGSX-GOSISDBHSA-N
MW401.92 g/mol
LogP4.09
Rot. Bonds4

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

(4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1371016) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is (4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1371016
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name(4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C20H20ClN3O2S/c1-11-7-8-14(21)10-16(11)23-19(25)17-12(2)22-20(27)24-18(17)13-5-4-6-15(9-13)26-3/h4-10,18H,1-3H3,(H,23,25)(H2,22,24,27)/t18-/m1/s1
InChIKeyUVBSXBIPIVKGSX-GOSISDBHSA-N
XLogP4.09
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-(5-chloro-2-methylphenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1371471
(4S)-4-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7392788
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40919968
N-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3134365
(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
(4R)-4-(3-bromophenyl)-N-(5-chloro-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1128013
N-(5-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3134391
4-(3-chlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879600
(4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1333172
(4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989701
(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)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1371016) is (4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(Cl)ccc2C)c1.
What is the InChIKey of (4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is UVBSXBIPIVKGSX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-11-7-8-14(21)10-16(11)23-19(25)17-12(2)22-20(27)24-18(17)13-5-4-6-15(9-13)26-3/h4-10,18H,1-3H3,(H,23,25)(H2,22,24,27)/t18-/m1/s1.
What are the key properties of (4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 401.92 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1371016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).