5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde

C15H21FN4O — CID 175793738

IUPAC5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESCc1cc(C(C)(C)F)nc(N2CC3CN(C=O)CC3C2)n1
InChIInChI=1S/C15H21FN4O/c1-10-4-13(15(2,3)16)18-14(17-10)20-7-11-5-19(9-21)6-12(11)8-20/h4,9,11-12H,5-8H2,1-3H3
InChIKeyMYOPNQMQAWFXSB-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.51
Rot. Bonds3

About 5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde

5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde (PubChem CID 175793738) has the molecular formula C15H21FN4O and a molecular weight of 292.36 g/mol. Its IUPAC name is 5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
PubChem CID175793738
Molecular FormulaC15H21FN4O
Molecular Weight292.36 g/mol
Exact Mass292.17
IUPAC Name5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESCc1cc(C(C)(C)F)nc(N2CC3CN(C=O)CC3C2)n1
InChIInChI=1S/C15H21FN4O/c1-10-4-13(15(2,3)16)18-14(17-10)20-7-11-5-19(9-21)6-12(11)8-20/h4,9,11-12H,5-8H2,1-3H3
InChIKeyMYOPNQMQAWFXSB-UHFFFAOYSA-N
XLogP1.51
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The IUPAC name of 5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde (CID 175793738) is 5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde is Cc1cc(C(C)(C)F)nc(N2CC3CN(C=O)CC3C2)n1.
What is the InChIKey of 5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The InChIKey is MYOPNQMQAWFXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O/c1-10-4-13(15(2,3)16)18-14(17-10)20-7-11-5-19(9-21)6-12(11)8-20/h4,9,11-12H,5-8H2,1-3H3.
What are the key properties of 5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde has a molecular weight of 292.36 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde is sourced from PubChem (CID 175793738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).