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

C11H19N3O3 — CID 136901127

IUPAC4-[(5-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCCC(C)CO)nc[nH]c1=O
InChIInChI=1S/C11H19N3O3/c1-8(6-15)4-3-5-12-10-9(17-2)11(16)14-7-13-10/h7-8,15H,3-6H2,1-2H3,(H2,12,13,14,16)
InChIKeySIYSRCICEMLENV-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.60
Rot. Bonds7

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

4-[(5-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136901127) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-[(5-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(5-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136901127
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name4-[(5-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCCC(C)CO)nc[nH]c1=O
InChIInChI=1S/C11H19N3O3/c1-8(6-15)4-3-5-12-10-9(17-2)11(16)14-7-13-10/h7-8,15H,3-6H2,1-2H3,(H2,12,13,14,16)
InChIKeySIYSRCICEMLENV-UHFFFAOYSA-N
XLogP0.60
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(5-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 136901127) is 4-[(5-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(5-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(5-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NCCCC(C)CO)nc[nH]c1=O.
What is the InChIKey of 4-[(5-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is SIYSRCICEMLENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-8(6-15)4-3-5-12-10-9(17-2)11(16)14-7-13-10/h7-8,15H,3-6H2,1-2H3,(H2,12,13,14,16).
What are the key properties of 4-[(5-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[(5-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 241.29 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136901127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).