2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C17H18FN3O — CID 53014138

IUPAC2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(-c2ccc(F)cc2)nc2c1CC(=O)N2CC(C)C
InChIInChI=1S/C17H18FN3O/c1-10(2)9-21-15(22)8-14-11(3)19-16(20-17(14)21)12-4-6-13(18)7-5-12/h4-7,10H,8-9H2,1-3H3
InChIKeyXDGGKYZRQNXGKE-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.14
Rot. Bonds3

About 2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 53014138) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID53014138
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(-c2ccc(F)cc2)nc2c1CC(=O)N2CC(C)C
InChIInChI=1S/C17H18FN3O/c1-10(2)9-21-15(22)8-14-11(3)19-16(20-17(14)21)12-4-6-13(18)7-5-12/h4-7,10H,8-9H2,1-3H3
InChIKeyXDGGKYZRQNXGKE-UHFFFAOYSA-N
XLogP3.14
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 53014138) is 2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc(-c2ccc(F)cc2)nc2c1CC(=O)N2CC(C)C.
What is the InChIKey of 2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is XDGGKYZRQNXGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O/c1-10(2)9-21-15(22)8-14-11(3)19-16(20-17(14)21)12-4-6-13(18)7-5-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 299.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methyl-7-(2-methylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 53014138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).