1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one

C10H13ClN2O — CID 134987075

IUPAC1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1ccnc(Cl)n1
InChIInChI=1S/C10H13ClN2O/c1-10(2,3)8(14)6-7-4-5-12-9(11)13-7/h4-5H,6H2,1-3H3
InChIKeyZLTFQRHSGQNFAU-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.29
Rot. Bonds2

About 1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one

1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one (PubChem CID 134987075) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one
PubChem CID134987075
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1ccnc(Cl)n1
InChIInChI=1S/C10H13ClN2O/c1-10(2,3)8(14)6-7-4-5-12-9(11)13-7/h4-5H,6H2,1-3H3
InChIKeyZLTFQRHSGQNFAU-UHFFFAOYSA-N
XLogP2.29
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one (CID 134987075) is 1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cc1ccnc(Cl)n1.
What is the InChIKey of 1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one?
The InChIKey is ZLTFQRHSGQNFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O/c1-10(2,3)8(14)6-7-4-5-12-9(11)13-7/h4-5H,6H2,1-3H3.
What are the key properties of 1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one?
1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one has a molecular weight of 212.68 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 134987075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).