3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one

C13H23N3O — CID 55236850

IUPAC3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one
SMILESCC(C)CCC(C)NCCn1cnccc1=O
InChIInChI=1S/C13H23N3O/c1-11(2)4-5-12(3)15-8-9-16-10-14-7-6-13(16)17/h6-7,10-12,15H,4-5,8-9H2,1-3H3
InChIKeyYZJYMNOTPVSBGK-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.66
Rot. Bonds7

About 3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one

3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one (PubChem CID 55236850) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one
PubChem CID55236850
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one
SMILESCC(C)CCC(C)NCCn1cnccc1=O
InChIInChI=1S/C13H23N3O/c1-11(2)4-5-12(3)15-8-9-16-10-14-7-6-13(16)17/h6-7,10-12,15H,4-5,8-9H2,1-3H3
InChIKeyYZJYMNOTPVSBGK-UHFFFAOYSA-N
XLogP1.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one (CID 55236850) is 3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one is CC(C)CCC(C)NCCn1cnccc1=O.
What is the InChIKey of 3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one?
The InChIKey is YZJYMNOTPVSBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-11(2)4-5-12(3)15-8-9-16-10-14-7-6-13(16)17/h6-7,10-12,15H,4-5,8-9H2,1-3H3.
What are the key properties of 3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one?
3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one has a molecular weight of 237.35 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 55236850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).