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

C9H15N3O3 — CID 136976040

IUPAC4-(3-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCC(C)O)nc[nH]c1=O
InChIInChI=1S/C9H15N3O3/c1-6(13)3-4-10-8-7(15-2)9(14)12-5-11-8/h5-6,13H,3-4H2,1-2H3,(H2,10,11,12,14)
InChIKeyCUWQRAUHGQSZMQ-UHFFFAOYSA-N
MW213.24 g/mol
LogP-0.04
Rot. Bonds5

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

4-(3-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136976040) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-(3-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one
PubChem CID136976040
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name4-(3-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCC(C)O)nc[nH]c1=O
InChIInChI=1S/C9H15N3O3/c1-6(13)3-4-10-8-7(15-2)9(14)12-5-11-8/h5-6,13H,3-4H2,1-2H3,(H2,10,11,12,14)
InChIKeyCUWQRAUHGQSZMQ-UHFFFAOYSA-N
XLogP-0.04
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one (CID 136976040) is 4-(3-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one is COc1c(NCCC(C)O)nc[nH]c1=O.
What is the InChIKey of 4-(3-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is CUWQRAUHGQSZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-6(13)3-4-10-8-7(15-2)9(14)12-5-11-8/h5-6,13H,3-4H2,1-2H3,(H2,10,11,12,14).
What are the key properties of 4-(3-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one?
4-(3-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 213.24 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136976040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).