(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone

C14H21ClN4O — CID 62086699

IUPAC(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2nc(C(C)C)ncc2Cl)CC1
InChIInChI=1S/C14H21ClN4O/c1-4-18-5-7-19(8-6-18)14(20)12-11(15)9-16-13(17-12)10(2)3/h9-10H,4-8H2,1-3H3
InChIKeyWQSFCBFFOTYMEM-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.03
Rot. Bonds3

About (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone

(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone (PubChem CID 62086699) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
PubChem CID62086699
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2nc(C(C)C)ncc2Cl)CC1
InChIInChI=1S/C14H21ClN4O/c1-4-18-5-7-19(8-6-18)14(20)12-11(15)9-16-13(17-12)10(2)3/h9-10H,4-8H2,1-3H3
InChIKeyWQSFCBFFOTYMEM-UHFFFAOYSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 62089029
azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
CID 62021698
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 55032845
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 6463586
(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-(dimethylamino)piperidin-1-yl]methanone
CID 56821641
(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-4-carbonitrile
CID 49061113
(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-carboxylic acid
CID 62087401
1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258577
1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxamide
CID 62088855

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone (CID 62086699) is (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2nc(C(C)C)ncc2Cl)CC1.
What is the InChIKey of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is WQSFCBFFOTYMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-4-18-5-7-19(8-6-18)14(20)12-11(15)9-16-13(17-12)10(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone?
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 296.80 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 62086699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).