2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine

C23H33N5 — CID 112875456

IUPAC2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
SMILESCc1nc(NCCC(C)C)cc(N2CCN(C/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C23H33N5/c1-19(2)11-12-24-22-18-23(26-20(3)25-22)28-16-14-27(15-17-28)13-7-10-21-8-5-4-6-9-21/h4-10,18-19H,11-17H2,1-3H3,(H,24,25,26)/b10-7+
InChIKeyXNVDWRCCUAMILG-JXMROGBWSA-N
MW379.55 g/mol
LogP4.08
Rot. Bonds8

About 2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine

2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 112875456) has the molecular formula C23H33N5 and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
PubChem CID112875456
Molecular FormulaC23H33N5
Molecular Weight379.55 g/mol
Exact Mass379.27
IUPAC Name2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
SMILESCc1nc(NCCC(C)C)cc(N2CCN(C/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C23H33N5/c1-19(2)11-12-24-22-18-23(26-20(3)25-22)28-16-14-27(15-17-28)13-7-10-21-8-5-4-6-9-21/h4-10,18-19H,11-17H2,1-3H3,(H,24,25,26)/b10-7+
InChIKeyXNVDWRCCUAMILG-JXMROGBWSA-N
XLogP4.08
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-methyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine
CID 171134905
N-(1-phenylethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
CID 112859315
2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 80803337
5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-propan-2-yl-1,2,4-triazin-3-amine
CID 112938955
N-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
CID 112859187
N-cyclopropyl-4-methyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-amine
CID 112907586
[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109361609
6-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-prop-2-enylpyrimidin-4-amine
CID 112907751
N-[6-(4-benzylpiperazin-1-yl)-2-methylpyrimidin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 112870213
N-(2-methoxyethyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-amine
CID 112885899
2-methyl-N-(2-phenylethyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112873690
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-6-pyrazol-1-ylpyridazine
CID 171148555

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine (CID 112875456) is 2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine is Cc1nc(NCCC(C)C)cc(N2CCN(C/C=C/c3ccccc3)CC2)n1.
What is the InChIKey of 2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is XNVDWRCCUAMILG-JXMROGBWSA-N. The full InChI is InChI=1S/C23H33N5/c1-19(2)11-12-24-22-18-23(26-20(3)25-22)28-16-14-27(15-17-28)13-7-10-21-8-5-4-6-9-21/h4-10,18-19H,11-17H2,1-3H3,(H,24,25,26)/b10-7+.
What are the key properties of 2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine?
2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 379.55 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 112875456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).