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

C13H19ClN4O — CID 62089029

IUPAC(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCN(C)CC2)n1
InChIInChI=1S/C13H19ClN4O/c1-9(2)12-15-8-10(14)11(16-12)13(19)18-6-4-17(3)5-7-18/h8-9H,4-7H2,1-3H3
InChIKeyFBLGXDBZFNJSIJ-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.64
Rot. Bonds2

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

(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 62089029) has the molecular formula C13H19ClN4O and a molecular weight of 282.77 g/mol. Its IUPAC name is (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID62089029
Molecular FormulaC13H19ClN4O
Molecular Weight282.77 g/mol
Exact Mass282.12
IUPAC Name(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCN(C)CC2)n1
InChIInChI=1S/C13H19ClN4O/c1-9(2)12-15-8-10(14)11(16-12)13(19)18-6-4-17(3)5-7-18/h8-9H,4-7H2,1-3H3
InChIKeyFBLGXDBZFNJSIJ-UHFFFAOYSA-N
XLogP1.64
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone (CID 62089029) is (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone is CC(C)c1ncc(Cl)c(C(=O)N2CCN(C)CC2)n1.
What is the InChIKey of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FBLGXDBZFNJSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-9(2)12-15-8-10(14)11(16-12)13(19)18-6-4-17(3)5-7-18/h8-9H,4-7H2,1-3H3.
What are the key properties of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone?
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 282.77 g/mol, XLogP of 1.64, 2 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-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 62089029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).