N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide

C20H18N4O3 — CID 112848247

IUPACN-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
SMILESCc1cccc(Nc2cc(C(=O)Nc3ccc4c(c3)OCO4)nc(C)n2)c1
InChIInChI=1S/C20H18N4O3/c1-12-4-3-5-14(8-12)23-19-10-16(21-13(2)22-19)20(25)24-15-6-7-17-18(9-15)27-11-26-17/h3-10H,11H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyIALROJTWADSXMZ-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.82
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide (PubChem CID 112848247) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
PubChem CID112848247
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
SMILESCc1cccc(Nc2cc(C(=O)Nc3ccc4c(c3)OCO4)nc(C)n2)c1
InChIInChI=1S/C20H18N4O3/c1-12-4-3-5-14(8-12)23-19-10-16(21-13(2)22-19)20(25)24-15-6-7-17-18(9-15)27-11-26-17/h3-10H,11H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyIALROJTWADSXMZ-UHFFFAOYSA-N
XLogP3.82
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112848902
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849103
6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850220
N-(1,3-benzodioxol-5-yl)-4-(3-methylanilino)pyridine-2-carboxamide
CID 109219186
6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide
CID 109361128
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849965
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849463
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 112848176
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849383
6-(3-acetamidoanilino)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 112848448
6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369733
6-(1,3-benzodioxol-5-ylamino)-2-methyl-N,N-dipropylpyrimidine-4-carboxamide
CID 112847620

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide (CID 112848247) is N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide is Cc1cccc(Nc2cc(C(=O)Nc3ccc4c(c3)OCO4)nc(C)n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide?
The InChIKey is IALROJTWADSXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-12-4-3-5-14(8-12)23-19-10-16(21-13(2)22-19)20(25)24-15-6-7-17-18(9-15)27-11-26-17/h3-10H,11H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 112848247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).