4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one

C11H18N2O — CID 137472121

IUPAC4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one
SMILESCCCCC(C)(C)c1cc(=O)[nH]cn1
InChIInChI=1S/C11H18N2O/c1-4-5-6-11(2,3)9-7-10(14)13-8-12-9/h7-8H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyFRTJGIJOTRPPDC-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.24
Rot. Bonds4

About 4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one

4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one (PubChem CID 137472121) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one
PubChem CID137472121
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one
SMILESCCCCC(C)(C)c1cc(=O)[nH]cn1
InChIInChI=1S/C11H18N2O/c1-4-5-6-11(2,3)9-7-10(14)13-8-12-9/h7-8H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyFRTJGIJOTRPPDC-UHFFFAOYSA-N
XLogP2.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one (CID 137472121) is 4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one is CCCCC(C)(C)c1cc(=O)[nH]cn1.
What is the InChIKey of 4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is FRTJGIJOTRPPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-4-5-6-11(2,3)9-7-10(14)13-8-12-9/h7-8H,4-6H2,1-3H3,(H,12,13,14).
What are the key properties of 4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one?
4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 194.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylhexan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137472121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).