2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine

C20H26N4 — CID 112885543

IUPAC2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1ccc(CNc2ccnc(NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C20H26N4/c1-16-7-9-18(10-8-16)15-23-19-12-14-22-20(24-19)21-13-11-17-5-3-2-4-6-17/h5,7-10,12,14H,2-4,6,11,13,15H2,1H3,(H2,21,22,23,24)
InChIKeyBEUVCWPPGZHFRK-UHFFFAOYSA-N
MW322.46 g/mol
LogP4.70
Rot. Bonds7

About 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine

2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 112885543) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID112885543
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC Name2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1ccc(CNc2ccnc(NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C20H26N4/c1-16-7-9-18(10-8-16)15-23-19-12-14-22-20(24-19)21-13-11-17-5-3-2-4-6-17/h5,7-10,12,14H,2-4,6,11,13,15H2,1H3,(H2,21,22,23,24)
InChIKeyBEUVCWPPGZHFRK-UHFFFAOYSA-N
XLogP4.70
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885542
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112885539
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112885451
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885606
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112885370
N-[2-(cyclopenten-1-yl)ethyl]-4-methylpyrimidin-2-amine
CID 103844256
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885458
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885560
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885561
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885613
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112943141
N-[2-(cyclopenten-1-yl)ethyl]-2-methylpyrimidin-4-amine
CID 103844199

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine (CID 112885543) is 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine is Cc1ccc(CNc2ccnc(NCCC3=CCCCC3)n2)cc1.
What is the InChIKey of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is BEUVCWPPGZHFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4/c1-16-7-9-18(10-8-16)15-23-19-12-14-22-20(24-19)21-13-11-17-5-3-2-4-6-17/h5,7-10,12,14H,2-4,6,11,13,15H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine?
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 322.46 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112885543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).