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

C22H23N5O2 — CID 112922222

IUPACN-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
SMILESCc1cc(N2CCN(c3ccccc3)CC2)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H23N5O2/c1-16-13-21(27-11-9-26(10-12-27)18-5-3-2-4-6-18)25-22(23-16)24-17-7-8-19-20(14-17)29-15-28-19/h2-8,13-14H,9-12,15H2,1H3,(H,23,24,25)
InChIKeyJDPOVMFLWVUARL-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.58
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 112922222) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID112922222
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
SMILESCc1cc(N2CCN(c3ccccc3)CC2)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H23N5O2/c1-16-13-21(27-11-9-26(10-12-27)18-5-3-2-4-6-18)25-22(23-16)24-17-7-8-19-20(14-17)29-15-28-19/h2-8,13-14H,9-12,15H2,1H3,(H,23,24,25)
InChIKeyJDPOVMFLWVUARL-UHFFFAOYSA-N
XLogP3.58
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112924003
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)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955510
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194220
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
N-(3,4-difluorophenyl)-4-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112923475
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926131
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-2-amine
CID 112927730
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 112923615
2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112922226
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945921
N-(1,3-benzodioxol-5-yl)-4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 50946417

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine (CID 112922222) is N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine is Cc1cc(N2CCN(c3ccccc3)CC2)nc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is JDPOVMFLWVUARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-16-13-21(27-11-9-26(10-12-27)18-5-3-2-4-6-18)25-22(23-16)24-17-7-8-19-20(14-17)29-15-28-19/h2-8,13-14H,9-12,15H2,1H3,(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine?
N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 389.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 112922222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).