2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C20H18N4O2 — CID 53193714

IUPAC2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(-c2nc(C)c3c(n2)N(Cc2cccnc2)C(=O)C3)cc1
InChIInChI=1S/C20H18N4O2/c1-13-17-10-18(25)24(12-14-4-3-9-21-11-14)20(17)23-19(22-13)15-5-7-16(26-2)8-6-15/h3-9,11H,10,12H2,1-2H3
InChIKeyCMZPFWQKQBOYLL-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.94
Rot. Bonds4

About 2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 53193714) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID53193714
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(-c2nc(C)c3c(n2)N(Cc2cccnc2)C(=O)C3)cc1
InChIInChI=1S/C20H18N4O2/c1-13-17-10-18(25)24(12-14-4-3-9-21-11-14)20(17)23-19(22-13)15-5-7-16(26-2)8-6-15/h3-9,11H,10,12H2,1-2H3
InChIKeyCMZPFWQKQBOYLL-UHFFFAOYSA-N
XLogP2.94
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 53193714) is 2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is COc1ccc(-c2nc(C)c3c(n2)N(Cc2cccnc2)C(=O)C3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is CMZPFWQKQBOYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13-17-10-18(25)24(12-14-4-3-9-21-11-14)20(17)23-19(22-13)15-5-7-16(26-2)8-6-15/h3-9,11H,10,12H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 346.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-methyl-7-(pyridin-3-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 53193714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).