(4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

C13H16BrN3OS — CID 58252135

IUPAC(4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESC=C1N[C@@]2(c3cc(Br)cs3)CN(C)C[C@H]2C(=O)N1C
InChIInChI=1S/C13H16BrN3OS/c1-8-15-13(11-4-9(14)6-19-11)7-16(2)5-10(13)12(18)17(8)3/h4,6,10,15H,1,5,7H2,2-3H3/t10-,13-/m0/s1
InChIKeyGKHYUMNMGXPTBF-GWCFXTLKSA-N
MW342.26 g/mol
LogP1.80
Rot. Bonds1

About (4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

(4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 58252135) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is (4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name(4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID58252135
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name(4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESC=C1N[C@@]2(c3cc(Br)cs3)CN(C)C[C@H]2C(=O)N1C
InChIInChI=1S/C13H16BrN3OS/c1-8-15-13(11-4-9(14)6-19-11)7-16(2)5-10(13)12(18)17(8)3/h4,6,10,15H,1,5,7H2,2-3H3/t10-,13-/m0/s1
InChIKeyGKHYUMNMGXPTBF-GWCFXTLKSA-N
XLogP1.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of (4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 58252135) is (4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for (4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for (4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is C=C1N[C@@]2(c3cc(Br)cs3)CN(C)C[C@H]2C(=O)N1C.
What is the InChIKey of (4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is GKHYUMNMGXPTBF-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-8-15-13(11-4-9(14)6-19-11)7-16(2)5-10(13)12(18)17(8)3/h4,6,10,15H,1,5,7H2,2-3H3/t10-,13-/m0/s1.
What are the key properties of (4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
(4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 342.26 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-7a-(4-bromothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 58252135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).