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

C17H17BrFN5O2 — CID 155798626

IUPAC2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CC3CN(C(=O)c4cncc(Br)c4)CC3C2)[nH]c(=O)c1F
InChIInChI=1S/C17H17BrFN5O2/c1-9-14(19)15(25)22-17(21-9)24-7-11-5-23(6-12(11)8-24)16(26)10-2-13(18)4-20-3-10/h2-4,11-12H,5-8H2,1H3,(H,21,22,25)
InChIKeyZSGZLPZRJYCKDM-UHFFFAOYSA-N
MW422.26 g/mol
LogP1.58
Rot. Bonds2

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

2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one (PubChem CID 155798626) has the molecular formula C17H17BrFN5O2 and a molecular weight of 422.26 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]-5-fluoro-4-methyl-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]-5-fluoro-4-methyl-1H-pyrimidin-6-one
PubChem CID155798626
Molecular FormulaC17H17BrFN5O2
Molecular Weight422.26 g/mol
Exact Mass421.05
IUPAC Name2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CC3CN(C(=O)c4cncc(Br)c4)CC3C2)[nH]c(=O)c1F
InChIInChI=1S/C17H17BrFN5O2/c1-9-14(19)15(25)22-17(21-9)24-7-11-5-23(6-12(11)8-24)16(26)10-2-13(18)4-20-3-10/h2-4,11-12H,5-8H2,1H3,(H,21,22,25)
InChIKeyZSGZLPZRJYCKDM-UHFFFAOYSA-N
XLogP1.58
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 51.58
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]-5-fluoro-4-methyl-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]-5-fluoro-4-methyl-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]-5-fluoro-4-methyl-1H-pyrimidin-6-one (CID 155798626) is 2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-fluoro-4-methyl-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]-5-fluoro-4-methyl-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]-5-fluoro-4-methyl-1H-pyrimidin-6-one is Cc1nc(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]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The InChIKey is ZSGZLPZRJYCKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN5O2/c1-9-14(19)15(25)22-17(21-9)24-7-11-5-23(6-12(11)8-24)16(26)10-2-13(18)4-20-3-10/h2-4,11-12H,5-8H2,1H3,(H,21,22,25).
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]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
2-[5-(5-bromopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one has a molecular weight of 422.26 g/mol, XLogP of 1.58, 2 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]-5-fluoro-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 155798626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).