(4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

C21H20N4O2S — CID 7405576

IUPAC(4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1ccccc1[C@H]1N=C(SCc2ccccc2C#N)NC(C)=C1C(N)=O
InChIInChI=1S/C21H20N4O2S/c1-13-18(20(23)26)19(16-9-5-6-10-17(16)27-2)25-21(24-13)28-12-15-8-4-3-7-14(15)11-22/h3-10,19H,12H2,1-2H3,(H2,23,26)(H,24,25)/t19-/m1/s1
InChIKeyAOQMVJSOFTXEQK-LJQANCHMSA-N
MW392.48 g/mol
LogP3.26
Rot. Bonds5

About (4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

(4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 7405576) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is (4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID7405576
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name(4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1ccccc1[C@H]1N=C(SCc2ccccc2C#N)NC(C)=C1C(N)=O
InChIInChI=1S/C21H20N4O2S/c1-13-18(20(23)26)19(16-9-5-6-10-17(16)27-2)25-21(24-13)28-12-15-8-4-3-7-14(15)11-22/h3-10,19H,12H2,1-2H3,(H2,23,26)(H,24,25)/t19-/m1/s1
InChIKeyAOQMVJSOFTXEQK-LJQANCHMSA-N
XLogP3.26
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide with MolForge

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Related Compounds

ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 98004928
4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769554
ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531650
(4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 126344013
(4R)-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 7405579
ethyl (4R)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531653
ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(2-ethoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 126342932
methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate
CID 4239381
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2665927
(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136726476
ethyl (4S)-2-[(4-cyanophenyl)methylsulfanyl]-4-(2-methoxynaphthalen-1-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 51434032
2-[(4-bromophenyl)methylsulfanyl]-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 3127323

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of (4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 7405576) is (4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is COc1ccccc1[C@H]1N=C(SCc2ccccc2C#N)NC(C)=C1C(N)=O.
What is the InChIKey of (4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is AOQMVJSOFTXEQK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-18(20(23)26)19(16-9-5-6-10-17(16)27-2)25-21(24-13)28-12-15-8-4-3-7-14(15)11-22/h3-10,19H,12H2,1-2H3,(H2,23,26)(H,24,25)/t19-/m1/s1.
What are the key properties of (4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
(4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 7405576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).