(4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

C18H16N4O4 — CID 26182148

IUPAC(4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccc3c(c2)OCO3)N=C(Nc2ccccc2)N1
InChIInChI=1S/C18H16N4O4/c23-16-9-13(21-18(22-16)20-11-4-2-1-3-5-11)17(24)19-12-6-7-14-15(8-12)26-10-25-14/h1-8,13H,9-10H2,(H,19,24)(H2,20,21,22,23)/t13-/m0/s1
InChIKeyRTHUDRGPYQYSLI-ZDUSSCGKSA-N
MW352.35 g/mol
LogP1.71
Rot. Bonds3

About (4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

(4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (PubChem CID 26182148) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is (4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
PubChem CID26182148
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name(4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccc3c(c2)OCO3)N=C(Nc2ccccc2)N1
InChIInChI=1S/C18H16N4O4/c23-16-9-13(21-18(22-16)20-11-4-2-1-3-5-11)17(24)19-12-6-7-14-15(8-12)26-10-25-14/h1-8,13H,9-10H2,(H,19,24)(H2,20,21,22,23)/t13-/m0/s1
InChIKeyRTHUDRGPYQYSLI-ZDUSSCGKSA-N
XLogP1.71
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-(4-fluoroanilino)-N-(3-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 40975994
N-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 17488439
(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
N-(1,3-benzodioxol-5-yl)-6-oxodiazinane-3-carboxamide
CID 78270217
(4S)-2-(2,4-dichloroanilino)-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1214426
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
N-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-indole-2-carboxamide
CID 76891863
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 17121048
3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one
CID 896427
N-[4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 20905434
1-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of (4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The IUPAC name of (4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (CID 26182148) is (4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for (4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The canonical SMILES for (4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is O=C1C[C@@H](C(=O)Nc2ccc3c(c2)OCO3)N=C(Nc2ccccc2)N1.
What is the InChIKey of (4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The InChIKey is RTHUDRGPYQYSLI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16N4O4/c23-16-9-13(21-18(22-16)20-11-4-2-1-3-5-11)17(24)19-12-6-7-14-15(8-12)26-10-25-14/h1-8,13H,9-10H2,(H,19,24)(H2,20,21,22,23)/t13-/m0/s1.
What are the key properties of (4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
(4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide has a molecular weight of 352.35 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 26182148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).