1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone

C20H24N4O — CID 112885491

IUPAC1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nccc(NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C20H24N4O/c1-15(25)17-7-9-18(10-8-17)23-20-22-14-12-19(24-20)21-13-11-16-5-3-2-4-6-16/h5,7-10,12,14H,2-4,6,11,13H2,1H3,(H2,21,22,23,24)
InChIKeyNUEAKYXMQIQPFE-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.73
Rot. Bonds7

About 1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone

1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112885491) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112885491
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nccc(NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C20H24N4O/c1-15(25)17-7-9-18(10-8-17)23-20-22-14-12-19(24-20)21-13-11-16-5-3-2-4-6-16/h5,7-10,12,14H,2-4,6,11,13H2,1H3,(H2,21,22,23,24)
InChIKeyNUEAKYXMQIQPFE-UHFFFAOYSA-N
XLogP4.73
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885458
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112885489
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-(2,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112885451
1-[4-[[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112894525
1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112887688
1-[4-[[4-(4-tert-butylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903389
2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885469
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112885370
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112885487
6-(4-acetylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyridazine-3-carboxamide
CID 109113689
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885613

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone (CID 112885491) is 1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nccc(NCCC3=CCCCC3)n2)cc1.
What is the InChIKey of 1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is NUEAKYXMQIQPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-15(25)17-7-9-18(10-8-17)23-20-22-14-12-19(24-20)21-13-11-16-5-3-2-4-6-16/h5,7-10,12,14H,2-4,6,11,13H2,1H3,(H2,21,22,23,24).
What are the key properties of 1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone?
1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 336.44 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112885491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).