5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one

C11H18ClN3O2 — CID 136703825

IUPAC5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(C)CC(O)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O2/c1-11(2,3)4-7(16)5-13-9-8(12)10(17)15-6-14-9/h6-7,16H,4-5H2,1-3H3,(H2,13,14,15,17)
InChIKeyAXQOZECHPYPWEH-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.63
Rot. Bonds4

About 5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one (PubChem CID 136703825) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
PubChem CID136703825
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(C)CC(O)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O2/c1-11(2,3)4-7(16)5-13-9-8(12)10(17)15-6-14-9/h6-7,16H,4-5H2,1-3H3,(H2,13,14,15,17)
InChIKeyAXQOZECHPYPWEH-UHFFFAOYSA-N
XLogP1.63
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one (CID 136703825) is 5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one is CC(C)(C)CC(O)CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one?
The InChIKey is AXQOZECHPYPWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-11(2,3)4-7(16)5-13-9-8(12)10(17)15-6-14-9/h6-7,16H,4-5H2,1-3H3,(H2,13,14,15,17).
What are the key properties of 5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one has a molecular weight of 259.74 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136703825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).