2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one

C8H8F2N4O — CID 169260268

IUPAC2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCN1Cc2nc(N)nc(C(F)F)c2C1=O
InChIInChI=1S/C8H8F2N4O/c1-14-2-3-4(7(14)15)5(6(9)10)13-8(11)12-3/h6H,2H2,1H3,(H2,11,12,13)
InChIKeyXDTMLRXKGONUHN-UHFFFAOYSA-N
MW214.18 g/mol
LogP0.58
Rot. Bonds1

About 2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 169260268) has the molecular formula C8H8F2N4O and a molecular weight of 214.18 g/mol. Its IUPAC name is 2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID169260268
Molecular FormulaC8H8F2N4O
Molecular Weight214.18 g/mol
Exact Mass214.07
IUPAC Name2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCN1Cc2nc(N)nc(C(F)F)c2C1=O
InChIInChI=1S/C8H8F2N4O/c1-14-2-3-4(7(14)15)5(6(9)10)13-8(11)12-3/h6H,2H2,1H3,(H2,11,12,13)
InChIKeyXDTMLRXKGONUHN-UHFFFAOYSA-N
XLogP0.58
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[3-Oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-propan-2-yl-5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one
CID 68964036
2-amino-N-(2,2-difluoropropyl)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 91205316
2,2-Difluoropropyl 2-amino-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane
CID 168228339
2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane
CID 169150050
2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169150051
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
2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane
CID 169260259
2-amino-4-(trifluoromethyl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260261

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 169260268) is 2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is CN1Cc2nc(N)nc(C(F)F)c2C1=O.
What is the InChIKey of 2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is XDTMLRXKGONUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N4O/c1-14-2-3-4(7(14)15)5(6(9)10)13-8(11)12-3/h6H,2H2,1H3,(H2,11,12,13).
What are the key properties of 2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 214.18 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 169260268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).