2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C14H18F3N3 — CID 114739845

IUPAC2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCC1CCCC(c2nc3c(c(C(F)(F)F)n2)CNC3)C1
InChIInChI=1S/C14H18F3N3/c1-8-3-2-4-9(5-8)13-19-11-7-18-6-10(11)12(20-13)14(15,16)17/h8-9,18H,2-7H2,1H3
InChIKeyMDHKVARAPKTFFI-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.39
Rot. Bonds1

About 2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114739845) has the molecular formula C14H18F3N3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114739845
Molecular FormulaC14H18F3N3
Molecular Weight285.31 g/mol
Exact Mass285.15
IUPAC Name2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCC1CCCC(c2nc3c(c(C(F)(F)F)n2)CNC3)C1
InChIInChI=1S/C14H18F3N3/c1-8-3-2-4-9(5-8)13-19-11-7-18-6-10(11)12(20-13)14(15,16)17/h8-9,18H,2-7H2,1H3
InChIKeyMDHKVARAPKTFFI-UHFFFAOYSA-N
XLogP3.39
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114739845) is 2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is CC1CCCC(c2nc3c(c(C(F)(F)F)n2)CNC3)C1.
What is the InChIKey of 2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is MDHKVARAPKTFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3/c1-8-3-2-4-9(5-8)13-19-11-7-18-6-10(11)12(20-13)14(15,16)17/h8-9,18H,2-7H2,1H3.
What are the key properties of 2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 285.31 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114739845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).