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

C22H19ClFN5O2 — CID 16626360

IUPAC9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCCN1c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClFN5O2/c1-26-19-18(20(30)29(22(26)31)13-14-5-2-3-6-17(14)24)28-12-4-11-27(21(28)25-19)16-9-7-15(23)8-10-16/h2-3,5-10H,4,11-13H2,1H3
InChIKeyKMJXMFDMWCYZML-UHFFFAOYSA-N
MW439.88 g/mol
LogP3.28
Rot. Bonds3

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

9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16626360) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID16626360
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Name9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCCN1c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClFN5O2/c1-26-19-18(20(30)29(22(26)31)13-14-5-2-3-6-17(14)24)28-12-4-11-27(21(28)25-19)16-9-7-15(23)8-10-16/h2-3,5-10H,4,11-13H2,1H3
InChIKeyKMJXMFDMWCYZML-UHFFFAOYSA-N
XLogP3.28
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3714119
3-[(4-chlorophenyl)methyl]-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3358401
6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4896400
9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3846804
3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3589565
9-(4-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151435
(7S)-9-(4-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40941742
6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 44894164
3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4891153
2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4885644
3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4585553
3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 44967662

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16626360) is 9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCCN1c1ccc(Cl)cc1.
What is the InChIKey of 9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is KMJXMFDMWCYZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-26-19-18(20(30)29(22(26)31)13-14-5-2-3-6-17(14)24)28-12-4-11-27(21(28)25-19)16-9-7-15(23)8-10-16/h2-3,5-10H,4,11-13H2,1H3.
What are the key properties of 9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 439.88 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16626360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).