5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione

C17H18BrN5O3 — CID 163353336

IUPAC5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(C(=O)N2CC3CN(c4ccc(Br)cn4)CC3C2)c1=O
InChIInChI=1S/C17H18BrN5O3/c1-21-15(24)13(5-20-17(21)26)16(25)23-8-10-6-22(7-11(10)9-23)14-3-2-12(18)4-19-14/h2-5,10-11H,6-9H2,1H3,(H,20,26)
InChIKeyUCOGYGHCMNLGJP-UHFFFAOYSA-N
MW420.27 g/mol
LogP0.44
Rot. Bonds2

About 5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione

5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 163353336) has the molecular formula C17H18BrN5O3 and a molecular weight of 420.27 g/mol. Its IUPAC name is 5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID163353336
Molecular FormulaC17H18BrN5O3
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Name5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(C(=O)N2CC3CN(c4ccc(Br)cn4)CC3C2)c1=O
InChIInChI=1S/C17H18BrN5O3/c1-21-15(24)13(5-20-17(21)26)16(25)23-8-10-6-22(7-11(10)9-23)14-3-2-12(18)4-19-14/h2-5,10-11H,6-9H2,1H3,(H,20,26)
InChIKeyUCOGYGHCMNLGJP-UHFFFAOYSA-N
XLogP0.44
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione (CID 163353336) is 5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]cc(C(=O)N2CC3CN(c4ccc(Br)cn4)CC3C2)c1=O.
What is the InChIKey of 5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is UCOGYGHCMNLGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O3/c1-21-15(24)13(5-20-17(21)26)16(25)23-8-10-6-22(7-11(10)9-23)14-3-2-12(18)4-19-14/h2-5,10-11H,6-9H2,1H3,(H,20,26).
What are the key properties of 5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione?
5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 420.27 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 163353336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).