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

C20H26N4 — CID 112885451

IUPAC4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nccc(NCCC3=CCCCC3)n2)c(C)c1
InChIInChI=1S/C20H26N4/c1-15-8-9-18(16(2)14-15)23-20-22-13-11-19(24-20)21-12-10-17-6-4-3-5-7-17/h6,8-9,11,13-14H,3-5,7,10,12H2,1-2H3,(H2,21,22,23,24)
InChIKeyJSZZHCHUFYCNLF-UHFFFAOYSA-N
MW322.46 g/mol
LogP5.14
Rot. Bonds6

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

4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine (PubChem CID 112885451) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine
PubChem CID112885451
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC Name4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nccc(NCCC3=CCCCC3)n2)c(C)c1
InChIInChI=1S/C20H26N4/c1-15-8-9-18(16(2)14-15)23-20-22-13-11-19(24-20)21-12-10-17-6-4-3-5-7-17/h6,8-9,11,13-14H,3-5,7,10,12H2,1-2H3,(H2,21,22,23,24)
InChIKeyJSZZHCHUFYCNLF-UHFFFAOYSA-N
XLogP5.14
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.46
LogP ≤ 55.14
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-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885469
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885543
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885458
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112885487
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885542
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885613
1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112885491
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112885489
N-[2-(cyclopenten-1-yl)ethyl]-2-methylpyrimidin-4-amine
CID 103844199
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112885370
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885606
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885560

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine (CID 112885451) is 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine is Cc1ccc(Nc2nccc(NCCC3=CCCCC3)n2)c(C)c1.
What is the InChIKey of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JSZZHCHUFYCNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4/c1-15-8-9-18(16(2)14-15)23-20-22-13-11-19(24-20)21-12-10-17-6-4-3-5-7-17/h6,8-9,11,13-14H,3-5,7,10,12H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine?
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine has a molecular weight of 322.46 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112885451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).