4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one

C10H13ClN2O — CID 121311880

IUPAC4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)Cc1cc(Cl)ncn1
InChIInChI=1S/C10H13ClN2O/c1-7(14)10(2,3)5-8-4-9(11)13-6-12-8/h4,6H,5H2,1-3H3
InChIKeyXDERUNLOBXJQJI-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.29
Rot. Bonds3

About 4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one

4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one (PubChem CID 121311880) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is 4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one
PubChem CID121311880
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)Cc1cc(Cl)ncn1
InChIInChI=1S/C10H13ClN2O/c1-7(14)10(2,3)5-8-4-9(11)13-6-12-8/h4,6H,5H2,1-3H3
InChIKeyXDERUNLOBXJQJI-UHFFFAOYSA-N
XLogP2.29
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one (CID 121311880) is 4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one is CC(=O)C(C)(C)Cc1cc(Cl)ncn1.
What is the InChIKey of 4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one?
The InChIKey is XDERUNLOBXJQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O/c1-7(14)10(2,3)5-8-4-9(11)13-6-12-8/h4,6H,5H2,1-3H3.
What are the key properties of 4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one?
4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one has a molecular weight of 212.68 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 121311880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).