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

C17H18FN5O2 — CID 4891153

IUPAC3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C17H18FN5O2/c1-3-21-15(24)13-14(20(2)17(21)25)19-16-22(9-4-10-23(13)16)12-7-5-11(18)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyPZCXWHJYMASWPX-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.60
Rot. Bonds2

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

3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 4891153) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID4891153
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Name3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C17H18FN5O2/c1-3-21-15(24)13-14(20(2)17(21)25)19-16-22(9-4-10-23(13)16)12-7-5-11(18)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyPZCXWHJYMASWPX-UHFFFAOYSA-N
XLogP1.60
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3846804
2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide
CID 7585872
9-(4-methoxyphenyl)-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3790846
9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16604792
9-(4-ethylphenyl)-1-methyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 664829
1-methyl-9-(4-methylphenyl)-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5159470
9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626360
9-(3,4-dimethylphenyl)-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3702927
2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4888977
1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3759085
9-(4-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151435
3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3714119

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 4891153) is 3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is PZCXWHJYMASWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2/c1-3-21-15(24)13-14(20(2)17(21)25)19-16-22(9-4-10-23(13)16)12-7-5-11(18)6-8-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 343.36 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 4891153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).