N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide

C21H20N4O3 — CID 109327655

IUPACN-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
SMILESCc1cccc(CNc2nc(C)cc(C(=O)Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C21H20N4O3/c1-13-4-3-5-15(8-13)11-22-21-23-14(2)9-17(25-21)20(26)24-16-6-7-18-19(10-16)28-12-27-18/h3-10H,11-12H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyXRZXDFFJYBXORL-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.69
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide (PubChem CID 109327655) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
PubChem CID109327655
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
SMILESCc1cccc(CNc2nc(C)cc(C(=O)Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C21H20N4O3/c1-13-4-3-5-15(8-13)11-22-21-23-14(2)9-17(25-21)20(26)24-16-6-7-18-19(10-16)28-12-27-18/h3-10H,11-12H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyXRZXDFFJYBXORL-UHFFFAOYSA-N
XLogP3.69
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[(3-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188590
N-(1,3-benzodioxol-5-yl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118331
N-(4-chlorophenyl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327627
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109329961
N-(3-acetylphenyl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327646
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109329421
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327217
6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327667
N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304554
2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336071
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide
CID 109320582

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide (CID 109327655) is N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide is Cc1cccc(CNc2nc(C)cc(C(=O)Nc3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide?
The InChIKey is XRZXDFFJYBXORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-4-3-5-15(8-13)11-22-21-23-14(2)9-17(25-21)20(26)24-16-6-7-18-19(10-16)28-12-27-18/h3-10H,11-12H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.69, 5 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)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109327655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).