4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one

C15H10N4O — CID 163213176

IUPAC4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one
SMILESC#Cc1cccc(-c2ccc3[nH]c(=O)nc(N)c3n2)c1
InChIInChI=1S/C15H10N4O/c1-2-9-4-3-5-10(8-9)11-6-7-12-13(17-11)14(16)19-15(20)18-12/h1,3-8H,(H3,16,18,19,20)
InChIKeyLRRDRVWQPKASQK-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.55
Rot. Bonds1

About 4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one

4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one (PubChem CID 163213176) has the molecular formula C15H10N4O and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one
PubChem CID163213176
Molecular FormulaC15H10N4O
Molecular Weight262.27 g/mol
Exact Mass262.09
IUPAC Name4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one
SMILESC#Cc1cccc(-c2ccc3[nH]c(=O)nc(N)c3n2)c1
InChIInChI=1S/C15H10N4O/c1-2-9-4-3-5-10(8-9)11-6-7-12-13(17-11)14(16)19-15(20)18-12/h1,3-8H,(H3,16,18,19,20)
InChIKeyLRRDRVWQPKASQK-UHFFFAOYSA-N
XLogP1.55
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-ethynylphenyl)-8-N-methylpyrido[3,2-d]pyrimidine-4,8-diamine
CID 155364434
5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin
CID 136707552
N-cyclobutyl-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 163213153
methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate
CID 144793747
6-(3-ethynylphenyl)-4-methylpyridine-2-carboxamide
CID 144793661
4-(3,3-dimethylazetidin-1-yl)-6-(3-ethynylphenyl)pyrido[3,2-d]pyrimidine
CID 155364533
2-(3-ethynylphenyl)quinazolin-4-amine
CID 141438841
(3R)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one
CID 166765988
3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one
CID 155364050
4-amino-5-hydroxy-1H-quinazolin-2-one
CID 135903172
3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one
CID 150087629
3-(1,2-13C2)ethynyl(13C2)aniline
CID 71308909

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one?
The IUPAC name of 4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one (CID 163213176) is 4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one?
The canonical SMILES for 4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one is C#Cc1cccc(-c2ccc3[nH]c(=O)nc(N)c3n2)c1.
What is the InChIKey of 4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one?
The InChIKey is LRRDRVWQPKASQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O/c1-2-9-4-3-5-10(8-9)11-6-7-12-13(17-11)14(16)19-15(20)18-12/h1,3-8H,(H3,16,18,19,20).
What are the key properties of 4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one?
4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one has a molecular weight of 262.27 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3-ethynylphenyl)-1H-pyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 163213176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).