(4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C13H12FN3O2 — CID 7387708

IUPAC(4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1CC2=C(C1=O)[C@H](c1ccc(F)cc1)NC(=O)N2
InChIInChI=1S/C13H12FN3O2/c1-17-6-9-10(12(17)18)11(16-13(19)15-9)7-2-4-8(14)5-3-7/h2-5,11H,6H2,1H3,(H2,15,16,19)/t11-/m0/s1
InChIKeyKNTHBWSRBJWHID-NSHDSACASA-N
MW261.26 g/mol
LogP0.91
Rot. Bonds1

About (4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7387708) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is (4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7387708
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name(4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1CC2=C(C1=O)[C@H](c1ccc(F)cc1)NC(=O)N2
InChIInChI=1S/C13H12FN3O2/c1-17-6-9-10(12(17)18)11(16-13(19)15-9)7-2-4-8(14)5-3-7/h2-5,11H,6H2,1H3,(H2,15,16,19)/t11-/m0/s1
InChIKeyKNTHBWSRBJWHID-NSHDSACASA-N
XLogP0.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-fluorophenyl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16676079
(4R)-4-(4-fluorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813751
(4R)-4-(4-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51422909
(4S)-6-methyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387802
(4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 9120647
(4R)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 9120648
4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955727
(4S)-6-butyl-4-(4-hydroxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854152
(4R)-4-(4-chlorophenyl)-6-(2-hydroxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387700
4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16874716
(4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014627
4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955747

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7387708) is (4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is CN1CC2=C(C1=O)[C@H](c1ccc(F)cc1)NC(=O)N2.
What is the InChIKey of (4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is KNTHBWSRBJWHID-NSHDSACASA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-17-6-9-10(12(17)18)11(16-13(19)15-9)7-2-4-8(14)5-3-7/h2-5,11H,6H2,1H3,(H2,15,16,19)/t11-/m0/s1.
What are the key properties of (4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 261.26 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7387708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).