4-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one

C10H17N3O3 — CID 136902413

IUPAC4-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCCC(C)O)nc[nH]c1=O
InChIInChI=1S/C10H17N3O3/c1-7(14)4-3-5-11-9-8(16-2)10(15)13-6-12-9/h6-7,14H,3-5H2,1-2H3,(H2,11,12,13,15)
InChIKeyJJZUURWQNPAKRS-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.35
Rot. Bonds6

About 4-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one

4-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136902413) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one
PubChem CID136902413
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name4-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCCC(C)O)nc[nH]c1=O
InChIInChI=1S/C10H17N3O3/c1-7(14)4-3-5-11-9-8(16-2)10(15)13-6-12-9/h6-7,14H,3-5H2,1-2H3,(H2,11,12,13,15)
InChIKeyJJZUURWQNPAKRS-UHFFFAOYSA-N
XLogP0.35
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.35
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-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one (CID 136902413) is 4-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one is COc1c(NCCCC(C)O)nc[nH]c1=O.
What is the InChIKey of 4-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is JJZUURWQNPAKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(14)4-3-5-11-9-8(16-2)10(15)13-6-12-9/h6-7,14H,3-5H2,1-2H3,(H2,11,12,13,15).
What are the key properties of 4-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one?
4-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 227.26 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136902413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).