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

C22H22N4O3 — CID 109370516

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(C(=O)Nc2c(C)cccc2C)n1
InChIInChI=1S/C22H22N4O3/c1-13-5-4-6-14(2)21(13)26-22(27)17-10-20(25-15(3)24-17)23-11-16-7-8-18-19(9-16)29-12-28-18/h4-10H,11-12H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyPGVMHJFBLXORKL-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.99
Rot. Bonds5

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

6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 109370516) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
PubChem CID109370516
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(C(=O)Nc2c(C)cccc2C)n1
InChIInChI=1S/C22H22N4O3/c1-13-5-4-6-14(2)21(13)26-22(27)17-10-20(25-15(3)24-17)23-11-16-7-8-18-19(9-16)29-12-28-18/h4-10H,11-12H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyPGVMHJFBLXORKL-UHFFFAOYSA-N
XLogP3.99
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370519
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370528
6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109370495
6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366722
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109370505
N-(1,3-benzodioxol-5-ylmethyl)-6-(furan-2-ylmethylamino)-2-methylpyrimidine-4-carboxamide
CID 109367935
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109329421
4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-ethyl-6-methylphenyl)pyridine-2-carboxamide
CID 109212452
6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364544
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370568
N-(2,6-dimethylphenyl)-2-methyl-6-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109371484
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109369835

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide (CID 109370516) is 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide is Cc1nc(NCc2ccc3c(c2)OCO3)cc(C(=O)Nc2c(C)cccc2C)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is PGVMHJFBLXORKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13-5-4-6-14(2)21(13)26-22(27)17-10-20(25-15(3)24-17)23-11-16-7-8-18-19(9-16)29-12-28-18/h4-10H,11-12H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.99, 5 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-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109370516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).