6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide

C21H20N4O3 — CID 112848902

IUPAC6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Nc3ccc4c(c3)OCO4)nc(C)n2)c(C)c1
InChIInChI=1S/C21H20N4O3/c1-12-4-6-16(13(2)8-12)25-21(26)17-10-20(23-14(3)22-17)24-15-5-7-18-19(9-15)28-11-27-18/h4-10H,11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyMFKPWCGLIZIQLI-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.13
Rot. Bonds4

About 6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide

6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 112848902) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
PubChem CID112848902
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Nc3ccc4c(c3)OCO4)nc(C)n2)c(C)c1
InChIInChI=1S/C21H20N4O3/c1-12-4-6-16(13(2)8-12)25-21(26)17-10-20(23-14(3)22-17)24-15-5-7-18-19(9-15)28-11-27-18/h4-10H,11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyMFKPWCGLIZIQLI-UHFFFAOYSA-N
XLogP4.13
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 112848247
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 112848176
6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850220
6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide
CID 109361128
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849383
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849103
N-(2,4-dimethylphenyl)-6-(3-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112848883
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849965
N-(4-chlorophenyl)-6-(2,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112848839
2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337292
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849463
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057160

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide (CID 112848902) is 6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2cc(Nc3ccc4c(c3)OCO4)nc(C)n2)c(C)c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is MFKPWCGLIZIQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-12-4-6-16(13(2)8-12)25-21(26)17-10-20(23-14(3)22-17)24-15-5-7-18-19(9-15)28-11-27-18/h4-10H,11H2,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112848902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).