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

C16H17N3O — CID 53193674

IUPAC4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1ncnc2c1CC(=O)N2CCCc1ccccc1
InChIInChI=1S/C16H17N3O/c1-12-14-10-15(20)19(16(14)18-11-17-12)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,11H,5,8-10H2,1H3
InChIKeyBTOXGZOHSOLNSU-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.31
Rot. Bonds4

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

4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 53193674) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID53193674
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1ncnc2c1CC(=O)N2CCCc1ccccc1
InChIInChI=1S/C16H17N3O/c1-12-14-10-15(20)19(16(14)18-11-17-12)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,11H,5,8-10H2,1H3
InChIKeyBTOXGZOHSOLNSU-UHFFFAOYSA-N
XLogP2.31
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 53193674) is 4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1ncnc2c1CC(=O)N2CCCc1ccccc1.
What is the InChIKey of 4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is BTOXGZOHSOLNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-12-14-10-15(20)19(16(14)18-11-17-12)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,11H,5,8-10H2,1H3.
What are the key properties of 4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 267.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 53193674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).