6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde

C13H15F3N4O — CID 170222283

IUPAC6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde
SMILESCC12CCN(c3ncc(C(F)(F)F)cn3)C1CCN2C=O
InChIInChI=1S/C13H15F3N4O/c1-12-3-5-20(10(12)2-4-19(12)8-21)11-17-6-9(7-18-11)13(14,15)16/h6-8,10H,2-5H2,1H3
InChIKeyULPVUBCXFUJZJX-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.69
Rot. Bonds2

About 6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde

6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde (PubChem CID 170222283) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde.

Molecular Properties

Compound Name6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde
PubChem CID170222283
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde
SMILESCC12CCN(c3ncc(C(F)(F)F)cn3)C1CCN2C=O
InChIInChI=1S/C13H15F3N4O/c1-12-3-5-20(10(12)2-4-19(12)8-21)11-17-6-9(7-18-11)13(14,15)16/h6-8,10H,2-5H2,1H3
InChIKeyULPVUBCXFUJZJX-UHFFFAOYSA-N
XLogP1.69
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde?
The IUPAC name of 6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde (CID 170222283) is 6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde.
What is the SMILES notation for 6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde?
The canonical SMILES for 6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde is CC12CCN(c3ncc(C(F)(F)F)cn3)C1CCN2C=O.
What is the InChIKey of 6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde?
The InChIKey is ULPVUBCXFUJZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-12-3-5-20(10(12)2-4-19(12)8-21)11-17-6-9(7-18-11)13(14,15)16/h6-8,10H,2-5H2,1H3.
What are the key properties of 6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde?
6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde has a molecular weight of 300.28 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbaldehyde is sourced from PubChem (CID 170222283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).