(4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

C20H22N4O3 — CID 1090239

IUPAC(4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESCCOc1ccc(NC2=N[C@H](C(=O)NCc3ccccc3)CC(=O)N2)cc1
InChIInChI=1S/C20H22N4O3/c1-2-27-16-10-8-15(9-11-16)22-20-23-17(12-18(25)24-20)19(26)21-13-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,21,26)(H2,22,23,24,25)/t17-/m0/s1
InChIKeyVJCGIBLBROKIAS-KRWDZBQOSA-N
MW366.42 g/mol
LogP2.06
Rot. Bonds6

About (4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

(4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (PubChem CID 1090239) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
PubChem CID1090239
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESCCOc1ccc(NC2=N[C@H](C(=O)NCc3ccccc3)CC(=O)N2)cc1
InChIInChI=1S/C20H22N4O3/c1-2-27-16-10-8-15(9-11-16)22-20-23-17(12-18(25)24-20)19(26)21-13-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,21,26)(H2,22,23,24,25)/t17-/m0/s1
InChIKeyVJCGIBLBROKIAS-KRWDZBQOSA-N
XLogP2.06
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-N-(4-fluorophenyl)-2-(4-methoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182756
(4R)-N-(4-fluorophenyl)-2-(4-methoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182757
(4S)-2-anilino-N-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 41031906
N-benzyl-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2950799
(4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 42580735
(4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182148
1-N-benzyl-4-N-(4-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 109046738
N-benzyl-2-(4-ethoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109327296
4-[(4-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672579
N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94693526
1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913063
(3R)-1-benzyl-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40606403

Frequently Asked Questions

What is the IUPAC name of (4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The IUPAC name of (4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (CID 1090239) is (4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for (4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The canonical SMILES for (4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is CCOc1ccc(NC2=N[C@H](C(=O)NCc3ccccc3)CC(=O)N2)cc1.
What is the InChIKey of (4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The InChIKey is VJCGIBLBROKIAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-2-27-16-10-8-15(9-11-16)22-20-23-17(12-18(25)24-20)19(26)21-13-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,21,26)(H2,22,23,24,25)/t17-/m0/s1.
What are the key properties of (4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
(4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-benzyl-2-(4-ethoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 1090239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).