(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone

C17H20ClN5O — CID 120731955

IUPAC(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCNCC2c2cccnc2)n1
InChIInChI=1S/C17H20ClN5O/c1-11(2)16-21-9-13(18)15(22-16)17(24)23-7-6-20-10-14(23)12-4-3-5-19-8-12/h3-5,8-9,11,14,20H,6-7,10H2,1-2H3
InChIKeyMRPYQXLGOCGTTK-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.44
Rot. Bonds3

About (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone

(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone (PubChem CID 120731955) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
PubChem CID120731955
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCNCC2c2cccnc2)n1
InChIInChI=1S/C17H20ClN5O/c1-11(2)16-21-9-13(18)15(22-16)17(24)23-7-6-20-10-14(23)12-4-3-5-19-8-12/h3-5,8-9,11,14,20H,6-7,10H2,1-2H3
InChIKeyMRPYQXLGOCGTTK-UHFFFAOYSA-N
XLogP2.44
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloropyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729438
(3-chloro-4-pyridinyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730350
(3-aminopyrazin-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120732345
[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120730175
(1,5-dimethyltriazol-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120732429
(5-methylpyrazin-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120728916
(3-chloro-5-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731063
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120730039
(2-methyl-1,3-thiazol-5-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729984
(1-methylpyrrol-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731694
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone (CID 120731955) is (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone is CC(C)c1ncc(Cl)c(C(=O)N2CCNCC2c2cccnc2)n1.
What is the InChIKey of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The InChIKey is MRPYQXLGOCGTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c1-11(2)16-21-9-13(18)15(22-16)17(24)23-7-6-20-10-14(23)12-4-3-5-19-8-12/h3-5,8-9,11,14,20H,6-7,10H2,1-2H3.
What are the key properties of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone?
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone has a molecular weight of 345.83 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 120731955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).