1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile

C14H17ClN4O — CID 49061113

IUPAC1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCC(C#N)CC2)n1
InChIInChI=1S/C14H17ClN4O/c1-9(2)13-17-8-11(15)12(18-13)14(20)19-5-3-10(7-16)4-6-19/h8-10H,3-6H2,1-2H3
InChIKeyORXCQCHYXPNNPK-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.63
Rot. Bonds2

About 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile

1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile (PubChem CID 49061113) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile
PubChem CID49061113
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCC(C#N)CC2)n1
InChIInChI=1S/C14H17ClN4O/c1-9(2)13-17-8-11(15)12(18-13)14(20)19-5-3-10(7-16)4-6-19/h8-10H,3-6H2,1-2H3
InChIKeyORXCQCHYXPNNPK-UHFFFAOYSA-N
XLogP2.63
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 55032845
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 56821641
azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
CID 62021698
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 62089029
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119644450
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 62086699
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone
CID 62061026
1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
CID 62087401
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-methylmorpholin-4-yl)methanone
CID 47459227
1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxamide
CID 62088855
[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone;hydrochloride
CID 119592986
1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258577

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile (CID 49061113) is 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile is CC(C)c1ncc(Cl)c(C(=O)N2CCC(C#N)CC2)n1.
What is the InChIKey of 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile?
The InChIKey is ORXCQCHYXPNNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-9(2)13-17-8-11(15)12(18-13)14(20)19-5-3-10(7-16)4-6-19/h8-10H,3-6H2,1-2H3.
What are the key properties of 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile?
1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile has a molecular weight of 292.77 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile is sourced from PubChem (CID 49061113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).