3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C24H23ClFN5O3 — CID 16626642

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1
InChIInChI=1S/C24H23ClFN5O3/c1-14-11-29(15-6-4-7-16(10-15)34-3)23-27-21-20(30(23)12-14)22(32)31(24(33)28(21)2)13-17-18(25)8-5-9-19(17)26/h4-10,14H,11-13H2,1-3H3
InChIKeyCTLLOQNLEKGOGW-UHFFFAOYSA-N
MW483.93 g/mol
LogP3.53
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16626642) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID16626642
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1
InChIInChI=1S/C24H23ClFN5O3/c1-14-11-29(15-6-4-7-16(10-15)34-3)23-27-21-20(30(23)12-14)22(32)31(24(33)28(21)2)13-17-18(25)8-5-9-19(17)26/h4-10,14H,11-13H2,1-3H3
InChIKeyCTLLOQNLEKGOGW-UHFFFAOYSA-N
XLogP3.53
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-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 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16626642) is 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is CTLLOQNLEKGOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c1-14-11-29(15-6-4-7-16(10-15)34-3)23-27-21-20(30(23)12-14)22(32)31(24(33)28(21)2)13-17-18(25)8-5-9-19(17)26/h4-10,14H,11-13H2,1-3H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 483.93 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16626642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).