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

C16H30N2O — CID 20872026

IUPAC2-butyl-5,6-ditert-butyl-2,3-dihydro-1H-pyrimidin-4-one
SMILESCCCCC1NC(=O)C(C(C)(C)C)=C(C(C)(C)C)N1
InChIInChI=1S/C16H30N2O/c1-8-9-10-11-17-13(16(5,6)7)12(14(19)18-11)15(2,3)4/h11,17H,8-10H2,1-7H3,(H,18,19)
InChIKeyCFBBPPDSMUIDKK-UHFFFAOYSA-N
MW266.43 g/mol
LogP3.57
Rot. Bonds3

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

2-butyl-5,6-ditert-butyl-2,3-dihydro-1H-pyrimidin-4-one (PubChem CID 20872026) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 2-butyl-5,6-ditert-butyl-2,3-dihydro-1H-pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-5,6-ditert-butyl-2,3-dihydro-1H-pyrimidin-4-one
PubChem CID20872026
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name2-butyl-5,6-ditert-butyl-2,3-dihydro-1H-pyrimidin-4-one
SMILESCCCCC1NC(=O)C(C(C)(C)C)=C(C(C)(C)C)N1
InChIInChI=1S/C16H30N2O/c1-8-9-10-11-17-13(16(5,6)7)12(14(19)18-11)15(2,3)4/h11,17H,8-10H2,1-7H3,(H,18,19)
InChIKeyCFBBPPDSMUIDKK-UHFFFAOYSA-N
XLogP3.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5,6-ditert-butyl-2,3-dihydro-1H-pyrimidin-4-one?
The IUPAC name of 2-butyl-5,6-ditert-butyl-2,3-dihydro-1H-pyrimidin-4-one (CID 20872026) is 2-butyl-5,6-ditert-butyl-2,3-dihydro-1H-pyrimidin-4-one.
What is the SMILES notation for 2-butyl-5,6-ditert-butyl-2,3-dihydro-1H-pyrimidin-4-one?
The canonical SMILES for 2-butyl-5,6-ditert-butyl-2,3-dihydro-1H-pyrimidin-4-one is CCCCC1NC(=O)C(C(C)(C)C)=C(C(C)(C)C)N1.
What is the InChIKey of 2-butyl-5,6-ditert-butyl-2,3-dihydro-1H-pyrimidin-4-one?
The InChIKey is CFBBPPDSMUIDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-8-9-10-11-17-13(16(5,6)7)12(14(19)18-11)15(2,3)4/h11,17H,8-10H2,1-7H3,(H,18,19).
What are the key properties of 2-butyl-5,6-ditert-butyl-2,3-dihydro-1H-pyrimidin-4-one?
2-butyl-5,6-ditert-butyl-2,3-dihydro-1H-pyrimidin-4-one has a molecular weight of 266.43 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5,6-ditert-butyl-2,3-dihydro-1H-pyrimidin-4-one is sourced from PubChem (CID 20872026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).