2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one

C18H19BrFN5O2 — CID 155798685

IUPAC2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one
SMILESCCc1nc(N2CC3CN(C(=O)c4cncc(Br)c4)CC3C2)[nH]c(=O)c1F
InChIInChI=1S/C18H19BrFN5O2/c1-2-14-15(20)16(26)23-18(22-14)25-8-11-6-24(7-12(11)9-25)17(27)10-3-13(19)5-21-4-10/h3-5,11-12H,2,6-9H2,1H3,(H,22,23,26)
InChIKeyFXSRVDZWSQYYMZ-UHFFFAOYSA-N
MW436.29 g/mol
LogP1.84
Rot. Bonds3

About 2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one

2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one (PubChem CID 155798685) has the molecular formula C18H19BrFN5O2 and a molecular weight of 436.29 g/mol. Its IUPAC name is 2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one
PubChem CID155798685
Molecular FormulaC18H19BrFN5O2
Molecular Weight436.29 g/mol
Exact Mass435.07
IUPAC Name2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one
SMILESCCc1nc(N2CC3CN(C(=O)c4cncc(Br)c4)CC3C2)[nH]c(=O)c1F
InChIInChI=1S/C18H19BrFN5O2/c1-2-14-15(20)16(26)23-18(22-14)25-8-11-6-24(7-12(11)9-25)17(27)10-3-13(19)5-21-4-10/h3-5,11-12H,2,6-9H2,1H3,(H,22,23,26)
InChIKeyFXSRVDZWSQYYMZ-UHFFFAOYSA-N
XLogP1.84
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one?
The IUPAC name of 2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one (CID 155798685) is 2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one is CCc1nc(N2CC3CN(C(=O)c4cncc(Br)c4)CC3C2)[nH]c(=O)c1F.
What is the InChIKey of 2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one?
The InChIKey is FXSRVDZWSQYYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN5O2/c1-2-14-15(20)16(26)23-18(22-14)25-8-11-6-24(7-12(11)9-25)17(27)10-3-13(19)5-21-4-10/h3-5,11-12H,2,6-9H2,1H3,(H,22,23,26).
What are the key properties of 2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one?
2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one has a molecular weight of 436.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one is sourced from PubChem (CID 155798685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).