6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide

C22H22N4O3 — CID 109370495

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(C(=O)NCCc2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-15-25-18(22(27)23-10-9-16-5-3-2-4-6-16)12-21(26-15)24-13-17-7-8-19-20(11-17)29-14-28-19/h2-8,11-12H,9-10,13-14H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyQJNLUVBYKKVWRN-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.10
Rot. Bonds7

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

6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide (PubChem CID 109370495) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
PubChem CID109370495
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(C(=O)NCCc2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-15-25-18(22(27)23-10-9-16-5-3-2-4-6-16)12-21(26-15)24-13-17-7-8-19-20(11-17)29-14-28-19/h2-8,11-12H,9-10,13-14H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyQJNLUVBYKKVWRN-UHFFFAOYSA-N
XLogP3.10
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366722
6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364544
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370516
N-(1,3-benzodioxol-5-ylmethyl)-6-(furan-2-ylmethylamino)-2-methylpyrimidine-4-carboxamide
CID 109367935
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109329427
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370519
4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109212418
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370528
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109370505
6-(3-methoxypropylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109365015
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

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide (CID 109370495) is 6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide is Cc1nc(NCc2ccc3c(c2)OCO3)cc(C(=O)NCCc2ccccc2)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide?
The InChIKey is QJNLUVBYKKVWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15-25-18(22(27)23-10-9-16-5-3-2-4-6-16)12-21(26-15)24-13-17-7-8-19-20(11-17)29-14-28-19/h2-8,11-12H,9-10,13-14H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.10, 7 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)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109370495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).