5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one

C8H10ClN3O — CID 114582540

IUPAC5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one
SMILESC/C=C/Cn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C8H10ClN3O/c1-2-3-4-12-5-11-7(9)6(10)8(12)13/h2-3,5H,4,10H2,1H3/b3-2+
InChIKeyDJNXGZIGXAKONS-NSCUHMNNSA-N
MW199.64 g/mol
LogP1.05
Rot. Bonds2

About 5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one

5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one (PubChem CID 114582540) has the molecular formula C8H10ClN3O and a molecular weight of 199.64 g/mol. Its IUPAC name is 5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one
PubChem CID114582540
Molecular FormulaC8H10ClN3O
Molecular Weight199.64 g/mol
Exact Mass199.05
IUPAC Name5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one
SMILESC/C=C/Cn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C8H10ClN3O/c1-2-3-4-12-5-11-7(9)6(10)8(12)13/h2-3,5H,4,10H2,1H3/b3-2+
InChIKeyDJNXGZIGXAKONS-NSCUHMNNSA-N
XLogP1.05
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Amino-3-prop-2-enylpyrimidin-4-one
CID 22943392
5,6-Diamino-2-methoxy-3-prop-2-enylpyrimidin-4-one
CID 67821983
6-Methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one
CID 62564455
3-(4-Chlorobut-2-enyl)-6-methylpyrimidin-4-one
CID 77051704
5-Amino-6-chloro-3-(3-chloro-2-methylprop-2-enyl)pyrimidin-4-one
CID 106439752
5-Amino-6-chloro-3-pentan-2-ylpyrimidin-4-one
CID 107885725
5-Amino-6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]pyrimidin-4-one
CID 113604282
3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one
CID 114582099
6-Chloro-3-[2-(dimethylamino)ethyl]pyrimidin-4-one
CID 114582353
5-Amino-6-chloro-3-prop-2-enylpyrimidin-4-one
CID 114582469
5-Amino-6-chloro-3-pentylpyrimidin-4-one
CID 114582471
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-enylacetamide
CID 114582481

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one?
The IUPAC name of 5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one (CID 114582540) is 5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one.
What is the SMILES notation for 5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one?
The canonical SMILES for 5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one is C/C=C/Cn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one?
The InChIKey is DJNXGZIGXAKONS-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10ClN3O/c1-2-3-4-12-5-11-7(9)6(10)8(12)13/h2-3,5H,4,10H2,1H3/b3-2+.
What are the key properties of 5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one?
5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one has a molecular weight of 199.64 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(E)-but-2-enyl]-6-chloropyrimidin-4-one is sourced from PubChem (CID 114582540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).