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

C14H11F3N4O — CID 142732159

IUPAC2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2[nH]cc(Cc3cccc(C(F)(F)F)c3)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)12(22)21-13(18)20-11/h1-3,5-6H,4H2,(H4,18,19,20,21,22)
InChIKeyAVBUUTPEATYJBV-UHFFFAOYSA-N
MW308.26 g/mol
LogP2.44
Rot. Bonds2

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

2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 142732159) has the molecular formula C14H11F3N4O and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID142732159
Molecular FormulaC14H11F3N4O
Molecular Weight308.26 g/mol
Exact Mass308.09
IUPAC Name2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2[nH]cc(Cc3cccc(C(F)(F)F)c3)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)12(22)21-13(18)20-11/h1-3,5-6H,4H2,(H4,18,19,20,21,22)
InChIKeyAVBUUTPEATYJBV-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

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Related Compounds

2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135398563
6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridin-2-one
CID 154239731
2-[6-oxo-4-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-2-yl]acetamide
CID 137078821
2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile
CID 82070684
2-amino-5-(benzyliminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135617077
2-methyl-6-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carbonitrile
CID 129080140
2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one
CID 135491140
6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
CID 83950321
4-(trifluoromethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine
CID 58040029
5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
CID 141273226
5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 66301823
6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one
CID 135909907

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 142732159) is 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Nc1nc2[nH]cc(Cc3cccc(C(F)(F)F)c3)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is AVBUUTPEATYJBV-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)12(22)21-13(18)20-11/h1-3,5-6H,4H2,(H4,18,19,20,21,22).
What are the key properties of 2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-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-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 142732159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).