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

C21H20N4O3 — CID 109370555

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc3c(c2)OCO3)cc(N(C)c2ccccc2)n1
InChIInChI=1S/C21H20N4O3/c1-14-23-17(11-20(24-14)25(2)16-6-4-3-5-7-16)21(26)22-12-15-8-9-18-19(10-15)28-13-27-18/h3-11H,12-13H2,1-2H3,(H,22,26)
InChIKeyCUKUTLPPBUKKAQ-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.21
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide (PubChem CID 109370555) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide
PubChem CID109370555
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc3c(c2)OCO3)cc(N(C)c2ccccc2)n1
InChIInChI=1S/C21H20N4O3/c1-14-23-17(11-20(24-14)25(2)16-6-4-3-5-7-16)21(26)22-12-15-8-9-18-19(10-15)28-13-27-18/h3-11H,12-13H2,1-2H3,(H,22,26)
InChIKeyCUKUTLPPBUKKAQ-UHFFFAOYSA-N
XLogP3.21
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide
CID 30141807
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370568
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327217
6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109370495
N-(1,3-benzodioxol-5-ylmethyl)-6-(furan-2-ylmethylamino)-2-methylpyrimidine-4-carboxamide
CID 109367935
N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide
CID 110705057
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370567
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109329427
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109364113
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109327998
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide
CID 109098063
N-(1,3-benzodioxol-5-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide
CID 109349378

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide (CID 109370555) is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide is Cc1nc(C(=O)NCc2ccc3c(c2)OCO3)cc(N(C)c2ccccc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide?
The InChIKey is CUKUTLPPBUKKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14-23-17(11-20(24-14)25(2)16-6-4-3-5-7-16)21(26)22-12-15-8-9-18-19(10-15)28-13-27-18/h3-11H,12-13H2,1-2H3,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109370555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).