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

C17H18FN3O3 — CID 42416095

IUPAC(4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)N(C[C@@H]3CCCO3)C2)[C@H](c2cccc(F)c2)N1
InChIInChI=1S/C17H18FN3O3/c18-11-4-1-3-10(7-11)15-14-13(19-17(23)20-15)9-21(16(14)22)8-12-5-2-6-24-12/h1,3-4,7,12,15H,2,5-6,8-9H2,(H2,19,20,23)/t12-,15-/m0/s1
InChIKeyKZLQTEGPKPTQSG-WFASDCNBSA-N
MW331.35 g/mol
LogP1.45
Rot. Bonds3

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

(4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42416095) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is (4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42416095
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name(4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)N(C[C@@H]3CCCO3)C2)[C@H](c2cccc(F)c2)N1
InChIInChI=1S/C17H18FN3O3/c18-11-4-1-3-10(7-11)15-14-13(19-17(23)20-15)9-21(16(14)22)8-12-5-2-6-24-12/h1,3-4,7,12,15H,2,5-6,8-9H2,(H2,19,20,23)/t12-,15-/m0/s1
InChIKeyKZLQTEGPKPTQSG-WFASDCNBSA-N
XLogP1.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(4-hydroxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099454
(4S)-4-(1,3-benzodioxol-5-yl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548320
(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51493928
(4R)-4-(3-fluorophenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813711
(4S)-6-[[(2R)-oxolan-2-yl]methyl]-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547914
(4R)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547909
methyl 4-[(4S)-2,5-dioxo-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-yl]benzoate
CID 42548106
(4R)-4-(3-fluorophenyl)-6-(3-phenylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547510
(4R)-4-(4-fluorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813751
5-ethyl-2-(3-fluorophenyl)-3-(oxolan-2-ylmethyl)imidazolidin-4-one
CID 83245733
(4R)-4-phenyl-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387685
N-(3-fluorophenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
CID 46253619

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42416095) is (4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is O=C1NC2=C(C(=O)N(C[C@@H]3CCCO3)C2)[C@H](c2cccc(F)c2)N1.
What is the InChIKey of (4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is KZLQTEGPKPTQSG-WFASDCNBSA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-11-4-1-3-10(7-11)15-14-13(19-17(23)20-15)9-21(16(14)22)8-12-5-2-6-24-12/h1,3-4,7,12,15H,2,5-6,8-9H2,(H2,19,20,23)/t12-,15-/m0/s1.
What are the key properties of (4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 331.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-fluorophenyl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42416095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).