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

C11H18ClN3O2 — CID 136976237

IUPAC5-chloro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)CC(C)(O)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O2/c1-7(2)4-11(3,17)5-13-9-8(12)10(16)15-6-14-9/h6-7,17H,4-5H2,1-3H3,(H2,13,14,15,16)
InChIKeyMLMDCWIQBXASME-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.63
Rot. Bonds5

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

5-chloro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one (PubChem CID 136976237) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 5-chloro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
PubChem CID136976237
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name5-chloro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)CC(C)(O)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O2/c1-7(2)4-11(3,17)5-13-9-8(12)10(16)15-6-14-9/h6-7,17H,4-5H2,1-3H3,(H2,13,14,15,16)
InChIKeyMLMDCWIQBXASME-UHFFFAOYSA-N
XLogP1.63
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

5-chloro-4-[(1-methoxycyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136696646
5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703825
5-chloro-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703834
5-chloro-4-[(3-ethyl-2-hydroxypentyl)amino]-1H-pyrimidin-6-one
CID 136817760
5-bromo-4-[(2-hydroxy-2-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136819387
4-[(2-hydroxy-2-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136819391
4-[(2-hydroxy-2-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136819392
5-chloro-4-[(2-hydroxy-2-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136819393
5-chloro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136864254
5-chloro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870599
5-chloro-4-[(5-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136901130
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956904

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one (CID 136976237) is 5-chloro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one is CC(C)CC(C)(O)CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one?
The InChIKey is MLMDCWIQBXASME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-7(2)4-11(3,17)5-13-9-8(12)10(16)15-6-14-9/h6-7,17H,4-5H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one has a molecular weight of 259.74 g/mol, XLogP of 1.63, 5 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-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136976237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).