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

C13H21N3O2 — CID 136975422

IUPAC2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
SMILESCCC(CC)(CO)Nc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C13H21N3O2/c1-3-13(4-2,8-17)16-10-7-11(18)15-12(14-10)9-5-6-9/h7,9,17H,3-6,8H2,1-2H3,(H2,14,15,16,18)
InChIKeyMFBRBBJRGZNTPY-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.61
Rot. Bonds6

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

2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one (PubChem CID 136975422) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
PubChem CID136975422
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
SMILESCCC(CC)(CO)Nc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C13H21N3O2/c1-3-13(4-2,8-17)16-10-7-11(18)15-12(14-10)9-5-6-9/h7,9,17H,3-6,8H2,1-2H3,(H2,14,15,16,18)
InChIKeyMFBRBBJRGZNTPY-UHFFFAOYSA-N
XLogP1.61
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one (CID 136975422) is 2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one is CCC(CC)(CO)Nc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
The InChIKey is MFBRBBJRGZNTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-13(4-2,8-17)16-10-7-11(18)15-12(14-10)9-5-6-9/h7,9,17H,3-6,8H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one has a molecular weight of 251.33 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).