N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine

C23H31N5O — CID 112885578

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
SMILESCOc1ccccc1N1CCN(c2ccnc(NCCC3=CCCCC3)n2)CC1
InChIInChI=1S/C23H31N5O/c1-29-21-10-6-5-9-20(21)27-15-17-28(18-16-27)22-12-14-25-23(26-22)24-13-11-19-7-3-2-4-8-19/h5-7,9-10,12,14H,2-4,8,11,13,15-18H2,1H3,(H,24,25,26)
InChIKeyMQRDOYDDRYRSBU-UHFFFAOYSA-N
MW393.54 g/mol
LogP4.11
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine

N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine (PubChem CID 112885578) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
PubChem CID112885578
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
SMILESCOc1ccccc1N1CCN(c2ccnc(NCCC3=CCCCC3)n2)CC1
InChIInChI=1S/C23H31N5O/c1-29-21-10-6-5-9-20(21)27-15-17-28(18-16-27)22-12-14-25-23(26-22)24-13-11-19-7-3-2-4-8-19/h5-7,9-10,12,14H,2-4,8,11,13,15-18H2,1H3,(H,24,25,26)
InChIKeyMQRDOYDDRYRSBU-UHFFFAOYSA-N
XLogP4.11
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112885536
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885560
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine
CID 112885650
4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 112893579
N-[2-(2-methoxyphenyl)ethyl]-4-morpholin-4-ylpyrimidin-2-amine
CID 112886388
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpyrimidine
CID 155823172
N-[(2-methoxyphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112892285
N-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-2-amine
CID 112890988
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 8687337
N-[2-(cyclohexen-1-yl)ethyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112943170
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112885370
4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888513

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine (CID 112885578) is N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine is COc1ccccc1N1CCN(c2ccnc(NCCC3=CCCCC3)n2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine?
The InChIKey is MQRDOYDDRYRSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-29-21-10-6-5-9-20(21)27-15-17-28(18-16-27)22-12-14-25-23(26-22)24-13-11-19-7-3-2-4-8-19/h5-7,9-10,12,14H,2-4,8,11,13,15-18H2,1H3,(H,24,25,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine?
N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine has a molecular weight of 393.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 112885578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).