2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C14H11F3N4O — CID 135400988

IUPAC2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNc1nc2c(Cc3cccc(C(F)(F)F)c3)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C14H11F3N4O/c15-14(16,17)9-3-1-2-7(5-9)4-8-6-19-11-10(8)20-13(18)21-12(11)22/h1-3,5-6,19H,4H2,(H3,18,20,21,22)
InChIKeyCBTABLJYKHBPFF-UHFFFAOYSA-N
MW308.26 g/mol
LogP2.44
Rot. Bonds2

About 2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135400988) has the molecular formula C14H11F3N4O and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135400988
Molecular FormulaC14H11F3N4O
Molecular Weight308.26 g/mol
Exact Mass308.09
IUPAC Name2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNc1nc2c(Cc3cccc(C(F)(F)F)c3)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C14H11F3N4O/c15-14(16,17)9-3-1-2-7(5-9)4-8-6-19-11-10(8)20-13(18)21-12(11)22/h1-3,5-6,19H,4H2,(H3,18,20,21,22)
InChIKeyCBTABLJYKHBPFF-UHFFFAOYSA-N
XLogP2.44
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 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

Peldesine
CID 135413525
[5-(2-Amino-4-Oxo-4,5-Dihydro-3h-Pyrrolo[3,2-D]pyrimidin-7-Yl)-1,1-Difluoropentyl]phosphonic Acid
CID 135566455
3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 154641364
9-[6'',6''-Difluoro-6''-(diethylphosphono)hexyl]-9-deazaguanine
CID 136066048
9-[7'',7''-Difluoro-7''-(diethylphosphono)heptyl]-9-deazaguanine
CID 136066049
2-Amino-7-(8-diethoxyphosphoryl-8,8-difluorooctyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136066050
2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-4-fluorobenzonitrile
CID 145952476
2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorophenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-4-fluorobenzonitrile
CID 145962482
2-Amino-7-(3-methyl-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135412717
2-Amino-7-(3-fluoro-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135412719
2-Amino-7-(3,4-dichloro-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135412825
2-amino-7-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135433598

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135400988) is 2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is Nc1nc2c(Cc3cccc(C(F)(F)F)c3)c[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is CBTABLJYKHBPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O/c15-14(16,17)9-3-1-2-7(5-9)4-8-6-19-11-10(8)20-13(18)21-12(11)22/h1-3,5-6,19H,4H2,(H3,18,20,21,22).
What are the key properties of 2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 308.26 g/mol, XLogP of 2.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135400988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).