6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one

C12H9N3O — CID 102384676

IUPAC6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one
SMILESNc1[nH]c(=O)ncc1C#Cc1ccccc1
InChIInChI=1S/C12H9N3O/c13-11-10(8-14-12(16)15-11)7-6-9-4-2-1-3-5-9/h1-5,8H,(H3,13,14,15,16)
InChIKeyCNPAWZCDSBOVSF-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.75
Rot. Bonds

About 6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one

6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one (PubChem CID 102384676) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one
PubChem CID102384676
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one
SMILESNc1[nH]c(=O)ncc1C#Cc1ccccc1
InChIInChI=1S/C12H9N3O/c13-11-10(8-14-12(16)15-11)7-6-9-4-2-1-3-5-9/h1-5,8H,(H3,13,14,15,16)
InChIKeyCNPAWZCDSBOVSF-UHFFFAOYSA-N
XLogP0.75
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Phenylcytosine
CID 13101636
1-Methyl-5-phenyl-2(1H)-pyrimidinone
CID 2750142
5-(4-Methylphenyl)pyrimidin-2(1H)-one
CID 52984064
5-phenyl-1H-pyrimidin-2-one
CID 2750141
Benzylidene imidazolone
CID 53933426
Dibenzalurea
CID 54211690
Benzylidenharnstoff
CID 57079485
5-Phenyldihydropyrimidine
CID 70381760
5-Benzylpyrimidone
CID 122199500
5-(4-Ethylphenyl)pyrimidin-2-ol
CID 39767350
5-(4-Fluorophenyl)pyrimidin-2(1H)-one
CID 20333325
5-(3-Fluorophenyl)pyrimidin-2-ol
CID 20333373

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one?
The IUPAC name of 6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one (CID 102384676) is 6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one?
The canonical SMILES for 6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one is Nc1[nH]c(=O)ncc1C#Cc1ccccc1.
What is the InChIKey of 6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one?
The InChIKey is CNPAWZCDSBOVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c13-11-10(8-14-12(16)15-11)7-6-9-4-2-1-3-5-9/h1-5,8H,(H3,13,14,15,16).
What are the key properties of 6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one?
6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one has a molecular weight of 211.22 g/mol, XLogP of 0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(2-phenylethynyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 102384676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).