2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one

C13H23N3O2 — CID 136847971

IUPAC2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NC(CCO)C(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C13H23N3O2/c1-5-10-15-11(8-12(18)16-10)14-9(6-7-17)13(2,3)4/h8-9,17H,5-7H2,1-4H3,(H2,14,15,16,18)
InChIKeyBLNOUGVPAKAPQU-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.54
Rot. Bonds5

About 2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one

2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136847971) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136847971
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NC(CCO)C(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C13H23N3O2/c1-5-10-15-11(8-12(18)16-10)14-9(6-7-17)13(2,3)4/h8-9,17H,5-7H2,1-4H3,(H2,14,15,16,18)
InChIKeyBLNOUGVPAKAPQU-UHFFFAOYSA-N
XLogP1.54
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one (CID 136847971) is 2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one is CCc1nc(NC(CCO)C(C)(C)C)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is BLNOUGVPAKAPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-10-15-11(8-12(18)16-10)14-9(6-7-17)13(2,3)4/h8-9,17H,5-7H2,1-4H3,(H2,14,15,16,18).
What are the key properties of 2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one?
2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 253.35 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136847971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).