N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

C21H22N6O2 — CID 112860355

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESc1ccc(N2CCN(c3cc(NCc4ccc5c(c4)OCO5)ncn3)CC2)nc1
InChIInChI=1S/C21H22N6O2/c1-2-6-22-20(3-1)26-7-9-27(10-8-26)21-12-19(24-14-25-21)23-13-16-4-5-17-18(11-16)29-15-28-17/h1-6,11-12,14H,7-10,13,15H2,(H,23,24,25)
InChIKeyNNJSTAFLCJHFNS-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.54
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 112860355) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID112860355
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESc1ccc(N2CCN(c3cc(NCc4ccc5c(c4)OCO5)ncn3)CC2)nc1
InChIInChI=1S/C21H22N6O2/c1-2-6-22-20(3-1)26-7-9-27(10-8-26)21-12-19(24-14-25-21)23-13-16-4-5-17-18(11-16)29-15-28-17/h1-6,11-12,14H,7-10,13,15H2,(H,23,24,25)
InChIKeyNNJSTAFLCJHFNS-UHFFFAOYSA-N
XLogP2.54
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112860338
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951329
N-(1,3-benzodioxol-5-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863347
N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 3857692
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 112854502
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide
CID 46028433
N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
CID 62907156
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine
CID 112863022
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
N-(2-methoxyethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112856705

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (CID 112860355) is N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is c1ccc(N2CCN(c3cc(NCc4ccc5c(c4)OCO5)ncn3)CC2)nc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is NNJSTAFLCJHFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-2-6-22-20(3-1)26-7-9-27(10-8-26)21-12-19(24-14-25-21)23-13-16-4-5-17-18(11-16)29-15-28-17/h1-6,11-12,14H,7-10,13,15H2,(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 390.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 112860355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).