4-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one

C8H13N3O3 — CID 136973826

IUPAC4-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCCO)nc[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-14-6-7(9-3-2-4-12)10-5-11-8(6)13/h5,12H,2-4H2,1H3,(H2,9,10,11,13)
InChIKeyGOXKVKAKKDWXDA-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.43
Rot. Bonds5

About 4-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one

4-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136973826) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one
PubChem CID136973826
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name4-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCCO)nc[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-14-6-7(9-3-2-4-12)10-5-11-8(6)13/h5,12H,2-4H2,1H3,(H2,9,10,11,13)
InChIKeyGOXKVKAKKDWXDA-UHFFFAOYSA-N
XLogP-0.43
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.43
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-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one (CID 136973826) is 4-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one is COc1c(NCCCO)nc[nH]c1=O.
What is the InChIKey of 4-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is GOXKVKAKKDWXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-14-6-7(9-3-2-4-12)10-5-11-8(6)13/h5,12H,2-4H2,1H3,(H2,9,10,11,13).
What are the key properties of 4-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one?
4-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 199.21 g/mol, XLogP of -0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylamino)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136973826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).