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

C20H24FN5O2 — CID 51509409

IUPAC(7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C20H24FN5O2/c1-4-5-10-24-18(27)16-17(23(3)20(24)28)22-19-25(11-13(2)12-26(16)19)15-8-6-14(21)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3/t13-/m1/s1
InChIKeySYCWLIIRNFPHTR-CYBMUJFWSA-N
MW385.44 g/mol
LogP2.62
Rot. Bonds4

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

(7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 51509409) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is (7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID51509409
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name(7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C20H24FN5O2/c1-4-5-10-24-18(27)16-17(23(3)20(24)28)22-19-25(11-13(2)12-26(16)19)15-8-6-14(21)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3/t13-/m1/s1
InChIKeySYCWLIIRNFPHTR-CYBMUJFWSA-N
XLogP2.62
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3267243
(7R)-1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011109
(7S)-1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011108
3-(2-ethoxyethyl)-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4859272
(7R)-9-(4-chlorophenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151460
9-(4-bromophenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626447
9-(4-ethylphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4533249
9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4973037
(7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51450859
(7R)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40892974
(7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40892973
(7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-octyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 98213810

Frequently Asked Questions

What is the IUPAC name of (7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 51509409) is (7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of (7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is SYCWLIIRNFPHTR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-4-5-10-24-18(27)16-17(23(3)20(24)28)22-19-25(11-13(2)12-26(16)19)15-8-6-14(21)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3/t13-/m1/s1.
What are the key properties of (7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 385.44 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 51509409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).