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

C21H22ClN3O3S — CID 1128038

IUPAC(4R)-N-(3-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(Cl)c2C)c1OC
InChIInChI=1S/C21H22ClN3O3S/c1-11-14(22)8-6-9-15(11)24-20(26)17-12(2)23-21(29)25-18(17)13-7-5-10-16(27-3)19(13)28-4/h5-10,18H,1-4H3,(H,24,26)(H2,23,25,29)/t18-/m1/s1
InChIKeyFADGONLHEGBIBL-GOSISDBHSA-N
MW431.95 g/mol
LogP4.10
Rot. Bonds5

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

(4R)-N-(3-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1128038) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is (4R)-N-(3-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(3-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1128038
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name(4R)-N-(3-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(Cl)c2C)c1OC
InChIInChI=1S/C21H22ClN3O3S/c1-11-14(22)8-6-9-15(11)24-20(26)17-12(2)23-21(29)25-18(17)13-7-5-10-16(27-3)19(13)28-4/h5-10,18H,1-4H3,(H,24,26)(H2,23,25,29)/t18-/m1/s1
InChIKeyFADGONLHEGBIBL-GOSISDBHSA-N
XLogP4.10
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.10
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)-4-(2,3-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1390231
N-(2-chlorophenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2873848
N-(5-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3134391
(4S)-N-(3-chloro-2-methylphenyl)-6-methyl-4-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7381176
(4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40728513
(4S)-N-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124508
(4R)-4-(2,3-dimethoxyphenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6551896
4-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879028
N-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3134365
2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7959844
ethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3101092
N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3801251

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(3-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-N-(3-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1128038) is (4R)-N-(3-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-N-(3-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-N-(3-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(Cl)c2C)c1OC.
What is the InChIKey of (4R)-N-(3-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is FADGONLHEGBIBL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-11-14(22)8-6-9-15(11)24-20(26)17-12(2)23-21(29)25-18(17)13-7-5-10-16(27-3)19(13)28-4/h5-10,18H,1-4H3,(H,24,26)(H2,23,25,29)/t18-/m1/s1.
What are the key properties of (4R)-N-(3-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N-(3-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 431.95 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(3-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1128038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).