4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one

C9H11N3O2 — CID 170463978

IUPAC4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one
SMILESCNCCC#Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C9H11N3O2/c1-10-5-3-2-4-7-8(13)11-6-12-9(7)14/h6,10H,3,5H2,1H3,(H2,11,12,13,14)
InChIKeyUGBKTIUJMJFIRI-UHFFFAOYSA-N
MW193.21 g/mol
LogP-0.56
Rot. Bonds2

About 4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one

4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one (PubChem CID 170463978) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one
PubChem CID170463978
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one
SMILESCNCCC#Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C9H11N3O2/c1-10-5-3-2-4-7-8(13)11-6-12-9(7)14/h6,10H,3,5H2,1H3,(H2,11,12,13,14)
InChIKeyUGBKTIUJMJFIRI-UHFFFAOYSA-N
XLogP-0.56
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one (CID 170463978) is 4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one is CNCCC#Cc1c(O)nc[nH]c1=O.
What is the InChIKey of 4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one?
The InChIKey is UGBKTIUJMJFIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-10-5-3-2-4-7-8(13)11-6-12-9(7)14/h6,10H,3,5H2,1H3,(H2,11,12,13,14).
What are the key properties of 4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one?
4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one has a molecular weight of 193.21 g/mol, XLogP of -0.56, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 170463978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).