2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one

C11H18N2O — CID 135713904

IUPAC2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C11H18N2O/c1-7(2)5-6-10-8(3)12-9(4)13-11(10)14/h7H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyOAVVLQKLTJGEBC-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.98
Rot. Bonds3

About 2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one

2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (PubChem CID 135713904) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
PubChem CID135713904
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C11H18N2O/c1-7(2)5-6-10-8(3)12-9(4)13-11(10)14/h7H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyOAVVLQKLTJGEBC-UHFFFAOYSA-N
XLogP1.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The IUPAC name of 2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (CID 135713904) is 2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one is Cc1nc(C)c(CCC(C)C)c(=O)[nH]1.
What is the InChIKey of 2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The InChIKey is OAVVLQKLTJGEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-7(2)5-6-10-8(3)12-9(4)13-11(10)14/h7H,5-6H2,1-4H3,(H,12,13,14).
What are the key properties of 2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one has a molecular weight of 194.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(3-methylbutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135713904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).