1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone

C20H24N4O — CID 112856617

IUPAC1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(NCCC3=CCCCC3)ncn2)c1
InChIInChI=1S/C20H24N4O/c1-15(25)17-8-5-9-18(12-17)24-20-13-19(22-14-23-20)21-11-10-16-6-3-2-4-7-16/h5-6,8-9,12-14H,2-4,7,10-11H2,1H3,(H2,21,22,23,24)
InChIKeyMYLGLDVQOVPRCU-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.73
Rot. Bonds7

About 1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112856617) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112856617
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(NCCC3=CCCCC3)ncn2)c1
InChIInChI=1S/C20H24N4O/c1-15(25)17-8-5-9-18(12-17)24-20-13-19(22-14-23-20)21-11-10-16-6-3-2-4-7-16/h5-6,8-9,12-14H,2-4,7,10-11H2,1H3,(H2,21,22,23,24)
InChIKeyMYLGLDVQOVPRCU-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

N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109342599
6-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109342563
1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864038
N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327198
5-(3-acetylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2-carboxamide
CID 109183683
N'-(3-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 108984198
1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112857842
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine
CID 112854487
ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 19143672
N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide
CID 109342721
methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate
CID 109152757
2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112856641

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone (CID 112856617) is 1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2cc(NCCC3=CCCCC3)ncn2)c1.
What is the InChIKey of 1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is MYLGLDVQOVPRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-15(25)17-8-5-9-18(12-17)24-20-13-19(22-14-23-20)21-11-10-16-6-3-2-4-7-16/h5-6,8-9,12-14H,2-4,7,10-11H2,1H3,(H2,21,22,23,24).
What are the key properties of 1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-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-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112856617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).