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

C21H20N4O4 — CID 109370528

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(NCc3ccc4c(c3)OCO4)nc(C)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-13-23-17(21(26)25-15-4-6-16(27-2)7-5-15)10-20(24-13)22-11-14-3-8-18-19(9-14)29-12-28-18/h3-10H,11-12H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyQACXEVVYQFRVCY-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.39
Rot. Bonds6

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

6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 109370528) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
PubChem CID109370528
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(NCc3ccc4c(c3)OCO4)nc(C)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-13-23-17(21(26)25-15-4-6-16(27-2)7-5-15)10-20(24-13)22-11-14-3-8-18-19(9-14)29-12-28-18/h3-10H,11-12H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyQACXEVVYQFRVCY-UHFFFAOYSA-N
XLogP3.39
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370516
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109171474
6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366722
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109369835
6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109370495
6-[(3,4-dimethoxyphenyl)methylamino]-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109372823
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109370505
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349139
N-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109370347
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353635

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide (CID 109370528) is 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide is COc1ccc(NC(=O)c2cc(NCc3ccc4c(c3)OCO4)nc(C)n2)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is QACXEVVYQFRVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13-23-17(21(26)25-15-4-6-16(27-2)7-5-15)10-20(24-13)22-11-14-3-8-18-19(9-14)29-12-28-18/h3-10H,11-12H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109370528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).