[6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine

C21H22N6O2 — CID 68758964

IUPAC[6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine
SMILESNCc1cc(-c2ccc3c(c2)OCO3)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C21H22N6O2/c22-13-16-12-17(15-4-5-18-19(11-15)29-14-28-18)25-21(24-16)27-9-7-26(8-10-27)20-3-1-2-6-23-20/h1-6,11-12H,7-10,13-14,22H2
InChIKeyPPEICCSXKNVKBF-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.05
Rot. Bonds4

About [6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine

[6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine (PubChem CID 68758964) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine
PubChem CID68758964
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine
SMILESNCc1cc(-c2ccc3c(c2)OCO3)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C21H22N6O2/c22-13-16-12-17(15-4-5-18-19(11-15)29-14-28-18)25-21(24-16)27-9-7-26(8-10-27)20-3-1-2-6-23-20/h1-6,11-12H,7-10,13-14,22H2
InChIKeyPPEICCSXKNVKBF-UHFFFAOYSA-N
XLogP2.05
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine
CID 116857624
2-(1,3-benzodioxol-5-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 22432368
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951329
6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 58872710
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine
CID 142679452
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112860355
N-(1,3-benzodioxol-5-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863347
1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 121112894
2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 72853099
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 38349515
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8924523
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine
CID 171989140

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine (CID 68758964) is [6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine is NCc1cc(-c2ccc3c(c2)OCO3)nc(N2CCN(c3ccccn3)CC2)n1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine?
The InChIKey is PPEICCSXKNVKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c22-13-16-12-17(15-4-5-18-19(11-15)29-14-28-18)25-21(24-16)27-9-7-26(8-10-27)20-3-1-2-6-23-20/h1-6,11-12H,7-10,13-14,22H2.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine?
[6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine has a molecular weight of 390.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine is sourced from PubChem (CID 68758964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).