4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one

C8H10ClN3O — CID 137259056

IUPAC4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one
SMILESC/C=C/CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H10ClN3O/c1-2-3-4-10-7-6(9)8(13)12-5-11-7/h2-3,5H,4H2,1H3,(H2,10,11,12,13)/b3-2+
InChIKeyAUGDFQZUZYZBPQ-NSCUHMNNSA-N
MW199.64 g/mol
LogP1.41
Rot. Bonds3

About 4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one

4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 137259056) has the molecular formula C8H10ClN3O and a molecular weight of 199.64 g/mol. Its IUPAC name is 4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID137259056
Molecular FormulaC8H10ClN3O
Molecular Weight199.64 g/mol
Exact Mass199.05
IUPAC Name4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one
SMILESC/C=C/CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H10ClN3O/c1-2-3-4-10-7-6(9)8(13)12-5-11-7/h2-3,5H,4H2,1H3,(H2,10,11,12,13)/b3-2+
InChIKeyAUGDFQZUZYZBPQ-NSCUHMNNSA-N
XLogP1.41
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one
CID 136971856
5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one
CID 136971845
5-chloro-4-(2-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136973947
4-[(3-amino-2,2-dimethylpropyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 137008656
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-diethylpropanamide
CID 136974238
4-[(E)-but-2-enoxy]-5-chloro-1H-pyrimidin-6-one
CID 114676381
5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyrimidin-6-one
CID 136976712
5-chloro-4-[2-(propylamino)ethylamino]-1H-pyrimidin-6-one
CID 136977852
methyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]acetate
CID 136973720
5-chloro-4-(6-chlorohexylamino)-1H-pyrimidin-6-one
CID 136755785
5-chloro-4-(2-chloroprop-2-enylamino)-1H-pyrimidin-6-one
CID 136976977
5-chloro-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136977253

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one (CID 137259056) is 4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one is C/C=C/CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is AUGDFQZUZYZBPQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10ClN3O/c1-2-3-4-10-7-6(9)8(13)12-5-11-7/h2-3,5H,4H2,1H3,(H2,10,11,12,13)/b3-2+.
What are the key properties of 4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one?
4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 199.64 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 137259056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).