6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide

C20H16N4O4 — CID 109359392

IUPAC6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide
SMILESCC(=O)c1ccc(Nc2cc(C(=O)Nc3ccc4c(c3)OCO4)ncn2)cc1
InChIInChI=1S/C20H16N4O4/c1-12(25)13-2-4-14(5-3-13)23-19-9-16(21-10-22-19)20(26)24-15-6-7-17-18(8-15)28-11-27-17/h2-10H,11H2,1H3,(H,24,26)(H,21,22,23)
InChIKeyGJAQLSCMFJTMOH-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.40
Rot. Bonds5

About 6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide

6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide (PubChem CID 109359392) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is 6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide
PubChem CID109359392
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide
SMILESCC(=O)c1ccc(Nc2cc(C(=O)Nc3ccc4c(c3)OCO4)ncn2)cc1
InChIInChI=1S/C20H16N4O4/c1-12(25)13-2-4-14(5-3-13)23-19-9-16(21-10-22-19)20(26)24-15-6-7-17-18(8-15)28-11-27-17/h2-10H,11H2,1H3,(H,24,26)(H,21,22,23)
InChIKeyGJAQLSCMFJTMOH-UHFFFAOYSA-N
XLogP3.40
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338799
N-(4-acetylphenyl)-5-(1,3-benzodioxol-5-ylamino)pyrazine-2-carboxamide
CID 109294079
1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866685
N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109359207
N-(4-acetylphenyl)-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxamide
CID 109164518
N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide
CID 109340735
6-(4-acetylanilino)-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 109359404
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109359576
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358024
5-(4-acetamidoanilino)-N-(1,3-benzodioxol-5-yl)pyrazine-2-carboxamide
CID 109294153
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109357395
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338800

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide (CID 109359392) is 6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide is CC(=O)c1ccc(Nc2cc(C(=O)Nc3ccc4c(c3)OCO4)ncn2)cc1.
What is the InChIKey of 6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide?
The InChIKey is GJAQLSCMFJTMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c1-12(25)13-2-4-14(5-3-13)23-19-9-16(21-10-22-19)20(26)24-15-6-7-17-18(8-15)28-11-27-17/h2-10H,11H2,1H3,(H,24,26)(H,21,22,23).
What are the key properties of 6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide?
6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide has a molecular weight of 376.37 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109359392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).