3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

C15H11N3O2 — CID 19005036

IUPAC3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C#Cn2cnc3[nH]ccc3c2=O)cc1
InChIInChI=1S/C15H11N3O2/c1-20-12-4-2-11(3-5-12)7-9-18-10-17-14-13(15(18)19)6-8-16-14/h2-6,8,10,16H,1H3
InChIKeyBAPHNYDCJAFYCT-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.59
Rot. Bonds1

About 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 19005036) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID19005036
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Name3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C#Cn2cnc3[nH]ccc3c2=O)cc1
InChIInChI=1S/C15H11N3O2/c1-20-12-4-2-11(3-5-12)7-9-18-10-17-14-13(15(18)19)6-8-16-14/h2-6,8,10,16H,1H3
InChIKeyBAPHNYDCJAFYCT-UHFFFAOYSA-N
XLogP1.59
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pyrrolo-pyrimidone, 17
CID 135524085
Pyrrolo-pyrimidone, 4
CID 135874060
Pyrrolo-pyrimidone, 5
CID 135874061
6-[(2-Methoxybenzyl)amino]pyridine-3-Carboxamide
CID 112722816
N-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 2964244
2-(4-methoxyphenyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-4-one
CID 53550662
2-amino-N-(3-methoxybenzyl)pyridine-3-carboxamide
CID 53334705
Nicotinamide, 2-(p-methoxyanilino)-N-methyl-
CID 3049974
3-[3-(4-methoxybenzyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl]-N-(3-methylbutyl)propanamide
CID 22423871
[2-(Cyclopropylamino)-4-pyridinyl]-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 47085761
N-[(4-methoxyphenyl)methyl]-6-piperidin-1-ylpyridine-3-carboxamide
CID 71624814
5-(4-methoxyphenyl)-1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 127029211

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 19005036) is 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(C#Cn2cnc3[nH]ccc3c2=O)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is BAPHNYDCJAFYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2/c1-20-12-4-2-11(3-5-12)7-9-18-10-17-14-13(15(18)19)6-8-16-14/h2-6,8,10,16H,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 265.27 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19005036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).