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

C14H11ClF3N3 — CID 114739862

IUPAC2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(Cc2ccc(Cl)cc2)nc2c1CNC2
InChIInChI=1S/C14H11ClF3N3/c15-9-3-1-8(2-4-9)5-12-20-11-7-19-6-10(11)13(21-12)14(16,17)18/h1-4,19H,5-7H2
InChIKeyIOBQMGSXKQVJQT-UHFFFAOYSA-N
MW313.71 g/mol
LogP3.34
Rot. Bonds2

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

2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114739862) has the molecular formula C14H11ClF3N3 and a molecular weight of 313.71 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114739862
Molecular FormulaC14H11ClF3N3
Molecular Weight313.71 g/mol
Exact Mass313.06
IUPAC Name2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(Cc2ccc(Cl)cc2)nc2c1CNC2
InChIInChI=1S/C14H11ClF3N3/c15-9-3-1-8(2-4-9)5-12-20-11-7-19-6-10(11)13(21-12)14(16,17)18/h1-4,19H,5-7H2
InChIKeyIOBQMGSXKQVJQT-UHFFFAOYSA-N
XLogP3.34
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739900
2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742421
N,N-dimethyl-2-[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]ethanamine
CID 114739949
2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739867
2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole
CID 114738010
2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739929
2-[(3-chlorophenyl)methyl]-4-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740703
2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 66969843
4-chloro-2-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 61382087
2-[(2,4-dichlorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740211
2-[(4-methoxyphenyl)methyl]-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741105
2-benzyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741385

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114739862) is 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is FC(F)(F)c1nc(Cc2ccc(Cl)cc2)nc2c1CNC2.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is IOBQMGSXKQVJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3/c15-9-3-1-8(2-4-9)5-12-20-11-7-19-6-10(11)13(21-12)14(16,17)18/h1-4,19H,5-7H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 313.71 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114739862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).