2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane

C14H17F6N5O — CID 169260259

IUPAC2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane
SMILESFC(F)(F)C1CCCCC1.Nc1nc2c(c(C(F)(F)F)n1)C(=O)N(N)C2
InChIInChI=1S/C7H6F3N5O.C7H11F3/c8-7(9,10)4-3-2(13-6(11)14-4)1-15(12)5(3)16;8-7(9,10)6-4-2-1-3-5-6/h1,12H2,(H2,11,13,14);6H,1-5H2
InChIKeyRAUJZDUKFPSABV-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.04
Rot. Bonds

About 2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane

2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane (PubChem CID 169260259) has the molecular formula C14H17F6N5O and a molecular weight of 385.31 g/mol. Its IUPAC name is 2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane.

Molecular Properties

Compound Name2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane
PubChem CID169260259
Molecular FormulaC14H17F6N5O
Molecular Weight385.31 g/mol
Exact Mass385.13
IUPAC Name2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane
SMILESFC(F)(F)C1CCCCC1.Nc1nc2c(c(C(F)(F)F)n1)C(=O)N(N)C2
InChIInChI=1S/C7H6F3N5O.C7H11F3/c8-7(9,10)4-3-2(13-6(11)14-4)1-15(12)5(3)16;8-7(9,10)6-4-2-1-3-5-6/h1,12H2,(H2,11,13,14);6H,1-5H2
InChIKeyRAUJZDUKFPSABV-UHFFFAOYSA-N
XLogP3.04
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260272
2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260280
2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260254
2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260255
6-(cyclohexylmethyl)-4-(difluoromethyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260257
2-amino-4-(trifluoromethyl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260261
2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260262
4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260263
2-amino-6-methyl-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane
CID 169260264
4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260274
acetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260276
2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260277

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane?
The IUPAC name of 2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane (CID 169260259) is 2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane.
What is the SMILES notation for 2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane?
The canonical SMILES for 2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane is FC(F)(F)C1CCCCC1.Nc1nc2c(c(C(F)(F)F)n1)C(=O)N(N)C2.
What is the InChIKey of 2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane?
The InChIKey is RAUJZDUKFPSABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N5O.C7H11F3/c8-7(9,10)4-3-2(13-6(11)14-4)1-15(12)5(3)16;8-7(9,10)6-4-2-1-3-5-6/h1,12H2,(H2,11,13,14);6H,1-5H2.
What are the key properties of 2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane?
2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane has a molecular weight of 385.31 g/mol, XLogP of 3.04, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane is sourced from PubChem (CID 169260259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).