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

C25H29N5 — CID 112859187

IUPACN-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
SMILESCc1ccc(CNc2cc(N3CCN(C/C=C/c4ccccc4)CC3)ncn2)cc1
InChIInChI=1S/C25H29N5/c1-21-9-11-23(12-10-21)19-26-24-18-25(28-20-27-24)30-16-14-29(15-17-30)13-5-8-22-6-3-2-4-7-22/h2-12,18,20H,13-17,19H2,1H3,(H,26,27,28)/b8-5+
InChIKeyKPNVFHGIWQPHRZ-VMPITWQZSA-N
MW399.54 g/mol
LogP4.23
Rot. Bonds7

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

N-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 112859187) has the molecular formula C25H29N5 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
PubChem CID112859187
Molecular FormulaC25H29N5
Molecular Weight399.54 g/mol
Exact Mass399.24
IUPAC NameN-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
SMILESCc1ccc(CNc2cc(N3CCN(C/C=C/c4ccccc4)CC3)ncn2)cc1
InChIInChI=1S/C25H29N5/c1-21-9-11-23(12-10-21)19-26-24-18-25(28-20-27-24)30-16-14-29(15-17-30)13-5-8-22-6-3-2-4-7-22/h2-12,18,20H,13-17,19H2,1H3,(H,26,27,28)/b8-5+
InChIKeyKPNVFHGIWQPHRZ-VMPITWQZSA-N
XLogP4.23
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methylphenyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112859172
N-(1-phenylethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
CID 112859315
N-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112859720
N-[(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1-carboxamide
CID 3805958
N,N-diethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide
CID 109353048
2-methyl-N-(3-methylbutyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
CID 112875456
N-[(4-methylphenyl)methyl]-2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108984831
N-[(4-chlorophenyl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 112856024
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-methylphenyl)acetamide
CID 90545602
6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
CID 59069673
7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 4594023
6-methyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 133407339

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine (CID 112859187) is N-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine is Cc1ccc(CNc2cc(N3CCN(C/C=C/c4ccccc4)CC3)ncn2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is KPNVFHGIWQPHRZ-VMPITWQZSA-N. The full InChI is InChI=1S/C25H29N5/c1-21-9-11-23(12-10-21)19-26-24-18-25(28-20-27-24)30-16-14-29(15-17-30)13-5-8-22-6-3-2-4-7-22/h2-12,18,20H,13-17,19H2,1H3,(H,26,27,28)/b8-5+.
What are the key properties of N-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine?
N-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 399.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 112859187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).