4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one

C8H10ClN3O — CID 136977007

IUPAC4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one
SMILESC=CCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H10ClN3O/c1-2-3-4-10-7-6(9)8(13)12-5-11-7/h2,5H,1,3-4H2,(H2,10,11,12,13)
InChIKeyJASABHTYQCKTCV-UHFFFAOYSA-N
MW199.64 g/mol
LogP1.41
Rot. Bonds4

About 4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one

4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one (PubChem CID 136977007) has the molecular formula C8H10ClN3O and a molecular weight of 199.64 g/mol. Its IUPAC name is 4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one
PubChem CID136977007
Molecular FormulaC8H10ClN3O
Molecular Weight199.64 g/mol
Exact Mass199.05
IUPAC Name4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one
SMILESC=CCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H10ClN3O/c1-2-3-4-10-7-6(9)8(13)12-5-11-7/h2,5H,1,3-4H2,(H2,10,11,12,13)
InChIKeyJASABHTYQCKTCV-UHFFFAOYSA-N
XLogP1.41
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one (CID 136977007) is 4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one is C=CCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one?
The InChIKey is JASABHTYQCKTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O/c1-2-3-4-10-7-6(9)8(13)12-5-11-7/h2,5H,1,3-4H2,(H2,10,11,12,13).
What are the key properties of 4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one?
4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one has a molecular weight of 199.64 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136977007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).