2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one

C12H15N3O2 — CID 135587582

IUPAC2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one
SMILESCC(C)CCc1c(O)nc2ncccn2c1=O
InChIInChI=1S/C12H15N3O2/c1-8(2)4-5-9-10(16)14-12-13-6-3-7-15(12)11(9)17/h3,6-8,16H,4-5H2,1-2H3
InChIKeyCTPVOQMQQZHJAB-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.38
Rot. Bonds3

About 2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one

2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 135587582) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one
PubChem CID135587582
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one
SMILESCC(C)CCc1c(O)nc2ncccn2c1=O
InChIInChI=1S/C12H15N3O2/c1-8(2)4-5-9-10(16)14-12-13-6-3-7-15(12)11(9)17/h3,6-8,16H,4-5H2,1-2H3
InChIKeyCTPVOQMQQZHJAB-UHFFFAOYSA-N
XLogP1.38
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one (CID 135587582) is 2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one is CC(C)CCc1c(O)nc2ncccn2c1=O.
What is the InChIKey of 2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is CTPVOQMQQZHJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8(2)4-5-9-10(16)14-12-13-6-3-7-15(12)11(9)17/h3,6-8,16H,4-5H2,1-2H3.
What are the key properties of 2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one?
2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 233.27 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-methylbutyl)pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135587582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).