2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one

C12H21N3O2 — CID 136975418

IUPAC2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
SMILESCCc1nc(NC(CC)(CC)CO)cc(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-4-9-13-10(7-11(17)14-9)15-12(5-2,6-3)8-16/h7,16H,4-6,8H2,1-3H3,(H2,13,14,15,17)
InChIKeyPLGATVBCUPPUBD-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.30
Rot. Bonds6

About 2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one

2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one (PubChem CID 136975418) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
PubChem CID136975418
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
SMILESCCc1nc(NC(CC)(CC)CO)cc(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-4-9-13-10(7-11(17)14-9)15-12(5-2,6-3)8-16/h7,16H,4-6,8H2,1-3H3,(H2,13,14,15,17)
InChIKeyPLGATVBCUPPUBD-UHFFFAOYSA-N
XLogP1.30
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one (CID 136975418) is 2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one is CCc1nc(NC(CC)(CC)CO)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
The InChIKey is PLGATVBCUPPUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-9-13-10(7-11(17)14-9)15-12(5-2,6-3)8-16/h7,16H,4-6,8H2,1-3H3,(H2,13,14,15,17).
What are the key properties of 2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one has a molecular weight of 239.32 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).