[2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone

C18H21ClN4O — CID 109264158

IUPAC[2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1cnc(Nc2cccc(Cl)c2)nc1
InChIInChI=1S/C18H21ClN4O/c1-2-16-8-3-4-9-23(16)17(24)13-11-20-18(21-12-13)22-15-7-5-6-14(19)10-15/h5-7,10-12,16H,2-4,8-9H2,1H3,(H,20,21,22)
InChIKeyLQELCGRMTHKFRQ-UHFFFAOYSA-N
MW344.85 g/mol
LogP4.28
Rot. Bonds4

About [2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone

[2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone (PubChem CID 109264158) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is [2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
PubChem CID109264158
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name[2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1cnc(Nc2cccc(Cl)c2)nc1
InChIInChI=1S/C18H21ClN4O/c1-2-16-8-3-4-9-23(16)17(24)13-11-20-18(21-12-13)22-15-7-5-6-14(19)10-15/h5-7,10-12,16H,2-4,8-9H2,1H3,(H,20,21,22)
InChIKeyLQELCGRMTHKFRQ-UHFFFAOYSA-N
XLogP4.28
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dichloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109264204
(2-anilinopyrimidin-5-yl)-(2-ethylpiperidin-1-yl)methanone
CID 109264131
[2-(2,6-dichloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109264208
[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109264167
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
[2-[(4-chlorophenyl)methylamino]pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109257700
[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 109161654
1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254682
[2-(2,5-dimethylanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109264139
[2-(cyclohexylamino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109250530
methyl 2-[[5-(2-ethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109264187
(2-ethylpiperidin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
CID 109264180

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone?
The IUPAC name of [2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone (CID 109264158) is [2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone is CCC1CCCCN1C(=O)c1cnc(Nc2cccc(Cl)c2)nc1.
What is the InChIKey of [2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone?
The InChIKey is LQELCGRMTHKFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-2-16-8-3-4-9-23(16)17(24)13-11-20-18(21-12-13)22-15-7-5-6-14(19)10-15/h5-7,10-12,16H,2-4,8-9H2,1H3,(H,20,21,22).
What are the key properties of [2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone?
[2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone has a molecular weight of 344.85 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 109264158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).