2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one

C13H21N3O2 — CID 136901131

IUPAC2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
SMILESCC(CO)CCCNc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C13H21N3O2/c1-9(8-17)3-2-6-14-11-7-12(18)16-13(15-11)10-4-5-10/h7,9-10,17H,2-6,8H2,1H3,(H2,14,15,16,18)
InChIKeyWKFLOKXWDMYQOU-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.47
Rot. Bonds7

About 2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one

2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one (PubChem CID 136901131) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
PubChem CID136901131
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
SMILESCC(CO)CCCNc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C13H21N3O2/c1-9(8-17)3-2-6-14-11-7-12(18)16-13(15-11)10-4-5-10/h7,9-10,17H,2-6,8H2,1H3,(H2,14,15,16,18)
InChIKeyWKFLOKXWDMYQOU-UHFFFAOYSA-N
XLogP1.47
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[[2-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136197575
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136703822
2-cyclopropyl-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703823
2-ethyl-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703830
2-cyclopropyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703832
4-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136703833
2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703839
4-[2-(2-hydroxyethyl)pentylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136704097
2-cyclopropyl-4-[2-(2-hydroxyethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704098
2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704104
2-cyclopropyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 136746825
2-cyclopropyl-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136758197

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one (CID 136901131) is 2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one is CC(CO)CCCNc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one?
The InChIKey is WKFLOKXWDMYQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(8-17)3-2-6-14-11-7-12(18)16-13(15-11)10-4-5-10/h7,9-10,17H,2-6,8H2,1H3,(H2,14,15,16,18).
What are the key properties of 2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one?
2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one has a molecular weight of 251.33 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136901131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).