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

C21H23N3O3S — CID 989701

IUPAC(4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C21H23N3O3S/c1-4-27-17-11-6-5-10-16(17)23-20(25)18-13(2)22-21(28)24-19(18)14-8-7-9-15(12-14)26-3/h5-12,19H,4H2,1-3H3,(H,23,25)(H2,22,24,28)/t19-/m1/s1
InChIKeyULJSTFCFATWTEF-LJQANCHMSA-N
MW397.50 g/mol
LogP3.53
Rot. Bonds6

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

(4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 989701) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID989701
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C21H23N3O3S/c1-4-27-17-11-6-5-10-16(17)23-20(25)18-13(2)22-21(28)24-19(18)14-8-7-9-15(12-14)26-3/h5-12,19H,4H2,1-3H3,(H,23,25)(H2,22,24,28)/t19-/m1/s1
InChIKeyULJSTFCFATWTEF-LJQANCHMSA-N
XLogP3.53
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.53
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-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989698
N-(2-ethoxyphenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3514232
N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3801251
(4R)-4-(2,6-dichlorophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1325737
4-(3-chlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879600
4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3946444
(4S)-N-(2,4-dimethoxyphenyl)-4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1263715
(4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1371016
(4R)-4-(3-bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 34887737
(4S)-4-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989826
4-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4128119
(4R)-4-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41132652

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 989701) is (4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(OC)c1.
What is the InChIKey of (4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is ULJSTFCFATWTEF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-27-17-11-6-5-10-16(17)23-20(25)18-13(2)22-21(28)24-19(18)14-8-7-9-15(12-14)26-3/h5-12,19H,4H2,1-3H3,(H,23,25)(H2,22,24,28)/t19-/m1/s1.
What are the key properties of (4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 989701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).