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

C12H16F3N3S — CID 114739854

IUPAC2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCC(C)CSCc1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C12H16F3N3S/c1-7(2)5-19-6-10-17-9-4-16-3-8(9)11(18-10)12(13,14)15/h7,16H,3-6H2,1-2H3
InChIKeyPMAAUZJRHSMQLO-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.99
Rot. Bonds4

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

2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114739854) has the molecular formula C12H16F3N3S and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114739854
Molecular FormulaC12H16F3N3S
Molecular Weight291.34 g/mol
Exact Mass291.10
IUPAC Name2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCC(C)CSCc1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C12H16F3N3S/c1-7(2)5-19-6-10-17-9-4-16-3-8(9)11(18-10)12(13,14)15/h7,16H,3-6H2,1-2H3
InChIKeyPMAAUZJRHSMQLO-UHFFFAOYSA-N
XLogP2.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine with MolForge

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

Launch Full Analysis

Related Compounds

2-Methyl-6-propan-2-yl-4-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 178522354
N-[2-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]ethyl]-2-methylpropan-1-amine
CID 62744942
2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine
CID 65040788
N-(2,2,2-trifluoroethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 65041075
N-[2-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]ethyl]-2-methylpropan-1-amine
CID 79959526
[7-Methyl-4-(trifluoromethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]methanamine
CID 82390474
N-ethyl-2-(2,2,2-trifluoroethyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83189902
N-propyl-2-(3,3,3-trifluoropropyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83190236
N-methyl-2-(3,3,3-trifluoropropyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83190770
N-propyl-2-(2,2,2-trifluoroethyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83190897
N-methyl-2-(2,2,2-trifluoroethyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83191096
N-ethyl-2-(3,3,3-trifluoropropyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83191505

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114739854) is 2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is CC(C)CSCc1nc2c(c(C(F)(F)F)n1)CNC2.
What is the InChIKey of 2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is PMAAUZJRHSMQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3S/c1-7(2)5-19-6-10-17-9-4-16-3-8(9)11(18-10)12(13,14)15/h7,16H,3-6H2,1-2H3.
What are the key properties of 2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 291.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114739854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).