2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one

C18H34N2O — CID 20872012

IUPAC2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one
SMILESCCCCC1N(C)C(=O)C(C(C)(C)C)=C(C(C)(C)C)N1C
InChIInChI=1S/C18H34N2O/c1-10-11-12-13-19(8)15(18(5,6)7)14(17(2,3)4)16(21)20(13)9/h13H,10-12H2,1-9H3
InChIKeyWTQFCKOYRRLNMX-UHFFFAOYSA-N
MW294.48 g/mol
LogP4.25
Rot. Bonds3

About 2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one

2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one (PubChem CID 20872012) has the molecular formula C18H34N2O and a molecular weight of 294.48 g/mol. Its IUPAC name is 2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one
PubChem CID20872012
Molecular FormulaC18H34N2O
Molecular Weight294.48 g/mol
Exact Mass294.27
IUPAC Name2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one
SMILESCCCCC1N(C)C(=O)C(C(C)(C)C)=C(C(C)(C)C)N1C
InChIInChI=1S/C18H34N2O/c1-10-11-12-13-19(8)15(18(5,6)7)14(17(2,3)4)16(21)20(13)9/h13H,10-12H2,1-9H3
InChIKeyWTQFCKOYRRLNMX-UHFFFAOYSA-N
XLogP4.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one?
The IUPAC name of 2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one (CID 20872012) is 2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one.
What is the SMILES notation for 2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one?
The canonical SMILES for 2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one is CCCCC1N(C)C(=O)C(C(C)(C)C)=C(C(C)(C)C)N1C.
What is the InChIKey of 2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one?
The InChIKey is WTQFCKOYRRLNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O/c1-10-11-12-13-19(8)15(18(5,6)7)14(17(2,3)4)16(21)20(13)9/h13H,10-12H2,1-9H3.
What are the key properties of 2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one?
2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one has a molecular weight of 294.48 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one is sourced from PubChem (CID 20872012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).