(3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid

C15H24N4O2 — CID 154909792

IUPAC(3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid
SMILESCCc1ncc(CN2C[C@H]3CN(C)C[C@H]3C2)cn1.O=CO
InChIInChI=1S/C14H22N4.CH2O2/c1-3-14-15-4-11(5-16-14)6-18-9-12-7-17(2)8-13(12)10-18;2-1-3/h4-5,12-13H,3,6-10H2,1-2H3;1H,(H,2,3)/t12-,13+;
InChIKeyVBKHMZOZIITVGK-OEEJBDNKSA-N
MW292.38 g/mol
LogP0.73
Rot. Bonds3

About (3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid

(3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid (PubChem CID 154909792) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid
PubChem CID154909792
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name(3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid
SMILESCCc1ncc(CN2C[C@H]3CN(C)C[C@H]3C2)cn1.O=CO
InChIInChI=1S/C14H22N4.CH2O2/c1-3-14-15-4-11(5-16-14)6-18-9-12-7-17(2)8-13(12)10-18;2-1-3/h4-5,12-13H,3,6-10H2,1-2H3;1H,(H,2,3)/t12-,13+;
InChIKeyVBKHMZOZIITVGK-OEEJBDNKSA-N
XLogP0.73
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2S)-4-[(2-ethylpyrimidin-5-yl)methyl]-1-methylpiperazin-2-yl]methanol
CID 99930583
2-ethyl-5-[(2-methylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 144878183
1-[[(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 95231138
1-[[1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 56760339
(3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 169122987
4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid
CID 154908368
3-[(3R,4S)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72909440
[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 70780530
2-ethylpyrimidine-5-carbaldehyde
CID 3160971
1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
CID 26399704
(3R,5R)-5-(morpholine-4-carbonyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
CID 133114143
(3S,5S)-5-(morpholine-4-carbonyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
CID 56873752

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid?
The IUPAC name of (3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid (CID 154909792) is (3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid.
What is the SMILES notation for (3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid?
The canonical SMILES for (3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid is CCc1ncc(CN2C[C@H]3CN(C)C[C@H]3C2)cn1.O=CO.
What is the InChIKey of (3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid?
The InChIKey is VBKHMZOZIITVGK-OEEJBDNKSA-N. The full InChI is InChI=1S/C14H22N4.CH2O2/c1-3-14-15-4-11(5-16-14)6-18-9-12-7-17(2)8-13(12)10-18;2-1-3/h4-5,12-13H,3,6-10H2,1-2H3;1H,(H,2,3)/t12-,13+;.
What are the key properties of (3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid?
(3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid has a molecular weight of 292.38 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;formic acid is sourced from PubChem (CID 154909792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).