5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one

C7H6ClN3O — CID 114582586

IUPAC5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C7H6ClN3O/c1-2-3-11-4-10-6(8)5(9)7(11)12/h1,4H,3,9H2
InChIKeyXOYXBHACFQKVCC-UHFFFAOYSA-N
MW183.60 g/mol
LogP0.11
Rot. Bonds1

About 5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one

5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one (PubChem CID 114582586) has the molecular formula C7H6ClN3O and a molecular weight of 183.60 g/mol. Its IUPAC name is 5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one
PubChem CID114582586
Molecular FormulaC7H6ClN3O
Molecular Weight183.60 g/mol
Exact Mass183.02
IUPAC Name5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C7H6ClN3O/c1-2-3-11-4-10-6(8)5(9)7(11)12/h1,4H,3,9H2
InChIKeyXOYXBHACFQKVCC-UHFFFAOYSA-N
XLogP0.11
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.60
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one (CID 114582586) is 5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one is C#CCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one?
The InChIKey is XOYXBHACFQKVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O/c1-2-3-11-4-10-6(8)5(9)7(11)12/h1,4H,3,9H2.
What are the key properties of 5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one?
5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one has a molecular weight of 183.60 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-prop-2-ynylpyrimidin-4-one is sourced from PubChem (CID 114582586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).