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

C19H23ClN4 — CID 112885469

IUPAC2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
SMILESCc1cc(Cl)ccc1Nc1nccc(NCCC2=CCCCC2)n1
InChIInChI=1S/C19H23ClN4/c1-14-13-16(20)7-8-17(14)23-19-22-12-10-18(24-19)21-11-9-15-5-3-2-4-6-15/h5,7-8,10,12-13H,2-4,6,9,11H2,1H3,(H2,21,22,23,24)
InChIKeySOSVSBCWQAJPHJ-UHFFFAOYSA-N
MW342.87 g/mol
LogP5.48
Rot. Bonds6

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

2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112885469) has the molecular formula C19H23ClN4 and a molecular weight of 342.87 g/mol. Its IUPAC name is 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID112885469
Molecular FormulaC19H23ClN4
Molecular Weight342.87 g/mol
Exact Mass342.16
IUPAC Name2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
SMILESCc1cc(Cl)ccc1Nc1nccc(NCCC2=CCCCC2)n1
InChIInChI=1S/C19H23ClN4/c1-14-13-16(20)7-8-17(14)23-19-22-12-10-18(24-19)21-11-9-15-5-3-2-4-6-15/h5,7-8,10,12-13H,2-4,6,9,11H2,1H3,(H2,21,22,23,24)
InChIKeySOSVSBCWQAJPHJ-UHFFFAOYSA-N
XLogP5.48
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.87
LogP ≤ 55.48
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

4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112885451
N-(4-chloro-2-methylphenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109299408
2-N-(4-chloro-2-methylphenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895406
4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine
CID 16911060
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
1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112885491
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885613
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine (CID 112885469) is 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine is Cc1cc(Cl)ccc1Nc1nccc(NCCC2=CCCCC2)n1.
What is the InChIKey of 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is SOSVSBCWQAJPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4/c1-14-13-16(20)7-8-17(14)23-19-22-12-10-18(24-19)21-11-9-15-5-3-2-4-6-15/h5,7-8,10,12-13H,2-4,6,9,11H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine?
2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 342.87 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112885469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).