7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione

C18H22FN5O3 — CID 74690470

IUPAC7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(CN1CCOCC1)N2Cc1ccc(F)cc1
InChIInChI=1S/C18H22FN5O3/c1-22-16-15(17(25)21-18(22)26)24(10-12-2-4-13(19)5-3-12)14(20-16)11-23-6-8-27-9-7-23/h2-5,15-16H,6-11H2,1H3,(H,21,25,26)
InChIKeyRMQVCABRRFUXKI-UHFFFAOYSA-N
MW375.40 g/mol
LogP0.25
Rot. Bonds4

About 7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione

7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione (PubChem CID 74690470) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione
PubChem CID74690470
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(CN1CCOCC1)N2Cc1ccc(F)cc1
InChIInChI=1S/C18H22FN5O3/c1-22-16-15(17(25)21-18(22)26)24(10-12-2-4-13(19)5-3-12)14(20-16)11-23-6-8-27-9-7-23/h2-5,15-16H,6-11H2,1H3,(H,21,25,26)
InChIKeyRMQVCABRRFUXKI-UHFFFAOYSA-N
XLogP0.25
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione (CID 74690470) is 7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(CN1CCOCC1)N2Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is RMQVCABRRFUXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-22-16-15(17(25)21-18(22)26)24(10-12-2-4-13(19)5-3-12)14(20-16)11-23-6-8-27-9-7-23/h2-5,15-16H,6-11H2,1H3,(H,21,25,26).
What are the key properties of 7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione?
7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 375.40 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74690470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).