6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide

C21H20N4O4 — CID 109349139

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1
InChIInChI=1S/C21H20N4O4/c1-27-16-5-2-14(3-6-16)10-23-21(26)17-9-20(25-12-24-17)22-11-15-4-7-18-19(8-15)29-13-28-18/h2-9,12H,10-11,13H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyVZCSIWIGAOWHFK-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.76
Rot. Bonds7

About 6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide

6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide (PubChem CID 109349139) 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)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
PubChem CID109349139
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1
InChIInChI=1S/C21H20N4O4/c1-27-16-5-2-14(3-6-16)10-23-21(26)17-9-20(25-12-24-17)22-11-15-4-7-18-19(8-15)29-13-28-18/h2-9,12H,10-11,13H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyVZCSIWIGAOWHFK-UHFFFAOYSA-N
XLogP2.76
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-chlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109348753
N-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109348377
6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide
CID 109349254
N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338668
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-methoxyphenyl)pyrimidine-4-carboxamide
CID 109349289
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
CID 112860359
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 10224224
6-[3-(dimethylamino)propylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109344701
6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109339838
N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109349324
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370528
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109171474

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide (CID 109349139) is 6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide is COc1ccc(CNC(=O)c2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
The InChIKey is VZCSIWIGAOWHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-27-16-5-2-14(3-6-16)10-23-21(26)17-9-20(25-12-24-17)22-11-15-4-7-18-19(8-15)29-13-28-18/h2-9,12H,10-11,13H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 2.76, 7 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)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109349139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).