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

C20H21N7O2 — CID 112924003

IUPACN-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
SMILESCc1cc(N2CCN(c3ncccn3)CC2)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H21N7O2/c1-14-11-18(26-7-9-27(10-8-26)20-21-5-2-6-22-20)25-19(23-14)24-15-3-4-16-17(12-15)29-13-28-16/h2-6,11-12H,7-10,13H2,1H3,(H,23,24,25)
InChIKeyXUZLUYAXADBFSM-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.37
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 112924003) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID112924003
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
SMILESCc1cc(N2CCN(c3ncccn3)CC2)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H21N7O2/c1-14-11-18(26-7-9-27(10-8-26)20-21-5-2-6-22-20)25-19(23-14)24-15-3-4-16-17(12-15)29-13-28-16/h2-6,11-12H,7-10,13H2,1H3,(H,23,24,25)
InChIKeyXUZLUYAXADBFSM-UHFFFAOYSA-N
XLogP2.37
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112922222
N-(3,4-dimethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112923972
N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926130
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-amine
CID 112922916
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194220
N-[4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]quinolin-8-amine
CID 112924004
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926131
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945921
2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 18580304
N-(1,3-benzodioxol-5-yl)-4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 50946417
4-methyl-N-(1-phenylethyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112916788
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-2-amine
CID 112927730

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine (CID 112924003) is N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine is Cc1cc(N2CCN(c3ncccn3)CC2)nc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is XUZLUYAXADBFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-14-11-18(26-7-9-27(10-8-26)20-21-5-2-6-22-20)25-19(23-14)24-15-3-4-16-17(12-15)29-13-28-16/h2-6,11-12H,7-10,13H2,1H3,(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 391.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 112924003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).