(4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione

C7H9FN2O2 — CID 177078544

IUPAC(4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
SMILESO=C1C[C@@H]2C[C@H](F)CN2C(=O)N1
InChIInChI=1S/C7H9FN2O2/c8-4-1-5-2-6(11)9-7(12)10(5)3-4/h4-5H,1-3H2,(H,9,11,12)/t4-,5-/m0/s1
InChIKeyXKTCBDNOKRKFHS-WHFBIAKZSA-N
MW172.16 g/mol
LogP0.04
Rot. Bonds

About (4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione

(4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione (PubChem CID 177078544) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is (4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

Compound Name(4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
PubChem CID177078544
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name(4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
SMILESO=C1C[C@@H]2C[C@H](F)CN2C(=O)N1
InChIInChI=1S/C7H9FN2O2/c8-4-1-5-2-6(11)9-7(12)10(5)3-4/h4-5H,1-3H2,(H,9,11,12)/t4-,5-/m0/s1
InChIKeyXKTCBDNOKRKFHS-WHFBIAKZSA-N
XLogP0.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione with MolForge

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Related Compounds

Octahydroimidazolidino(1,5-a)pyridine-1,3-dione
CID 10654438
Tetrahydropyrrolo(1,2-c)pyrimidine-1,3-dione
CID 61371349
2-Methyltetrahydropyrrolo[1,2-c]pyrimidine-1,3(2H,4H)-dione
CID 395093
6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
CID 168985920
(4aS)-5,5-difluoro-2-methyl-4,4a,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-1,3-dione
CID 176672485
(4aR)-5,5-difluoro-2-methyl-4,4a,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-1,3-dione
CID 176672516
5,5-Difluoro-2-methyl-4,4a,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-1,3-dione
CID 176672530
2-(2,2,2-trifluoroethyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
CID 116013131
7-(5,5,5-Trifluoropentanoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 146087094
2-ethyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
CID 61372322
6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;dihydrochloride
CID 140045526
6,7,8,8a-Tetrahydroimidazo[1,5-a]pyridine-1,3,5-trione
CID 154489447

Frequently Asked Questions

What is the IUPAC name of (4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
The IUPAC name of (4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione (CID 177078544) is (4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione.
What is the SMILES notation for (4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
The canonical SMILES for (4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione is O=C1C[C@@H]2C[C@H](F)CN2C(=O)N1.
What is the InChIKey of (4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
The InChIKey is XKTCBDNOKRKFHS-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H9FN2O2/c8-4-1-5-2-6(11)9-7(12)10(5)3-4/h4-5H,1-3H2,(H,9,11,12)/t4-,5-/m0/s1.
What are the key properties of (4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
(4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione has a molecular weight of 172.16 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S)-6-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 177078544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).