6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide

C21H27N5O3 — CID 109340439

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide
SMILESCC(C)CNC(=O)c1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)ncn1
InChIInChI=1S/C21H27N5O3/c1-15(2)11-22-21(27)17-10-20(24-13-23-17)26-7-5-25(6-8-26)12-16-3-4-18-19(9-16)29-14-28-18/h3-4,9-10,13,15H,5-8,11-12,14H2,1-2H3,(H,22,27)
InChIKeyHXRRKZHMZBOTJH-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.91
Rot. Bonds6

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide (PubChem CID 109340439) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide
PubChem CID109340439
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide
SMILESCC(C)CNC(=O)c1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)ncn1
InChIInChI=1S/C21H27N5O3/c1-15(2)11-22-21(27)17-10-20(24-13-23-17)26-7-5-25(6-8-26)12-16-3-4-18-19(9-16)29-14-28-18/h3-4,9-10,13,15H,5-8,11-12,14H2,1-2H3,(H,22,27)
InChIKeyHXRRKZHMZBOTJH-UHFFFAOYSA-N
XLogP1.91
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine
CID 112863022
6-(4-acetylpiperazin-1-yl)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340398
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 122282156
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide
CID 117094552
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340442
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 112854502
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 109179498
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide
CID 109174358
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340435
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(2-methylpropylamino)pyrazin-2-yl]methanone
CID 109272979
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea
CID 113014280

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide (CID 109340439) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide is CC(C)CNC(=O)c1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)ncn1.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
The InChIKey is HXRRKZHMZBOTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-15(2)11-22-21(27)17-10-20(24-13-23-17)26-7-5-25(6-8-26)12-16-3-4-18-19(9-16)29-14-28-18/h3-4,9-10,13,15H,5-8,11-12,14H2,1-2H3,(H,22,27).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109340439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).