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

C15H13F3N4O2 — CID 135749912

IUPAC2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H13F3N4O2/c1-8-6-11-12(13(23)21-14(19)20-11)22(8)7-9-2-4-10(5-3-9)24-15(16,17)18/h2-6H,7H2,1H3,(H3,19,20,21,23)
InChIKeyDKSFRNKMCVGKTD-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.56
Rot. Bonds3

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

2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135749912) has the molecular formula C15H13F3N4O2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135749912
Molecular FormulaC15H13F3N4O2
Molecular Weight338.29 g/mol
Exact Mass338.10
IUPAC Name2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H13F3N4O2/c1-8-6-11-12(13(23)21-14(19)20-11)22(8)7-9-2-4-10(5-3-9)24-15(16,17)18/h2-6H,7H2,1H3,(H3,19,20,21,23)
InChIKeyDKSFRNKMCVGKTD-UHFFFAOYSA-N
XLogP2.56
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-Fluoro-3-(4-methoxy-benzyl)-5-methyl-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 1870623
2-amino-5-[(4-methoxyphenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749911
6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 71563051
3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 155513683
1-methyl-4-oxo-N-[4-(trifluoromethoxy)phenyl]-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3671151
2-(3-benzyl-8-fluoro-4-oxo-3H-pyrimido[5,4-b]indol-5(4H)-yl)-N-(4-methoxybenzyl)acetamide
CID 27371408
2-(8-fluoro-3-(4-methoxybenzyl)-4-oxo-3H-pyrimido[5,4-b]indol-5(4H)-yl)-N-(4-fluorophenyl)acetamide
CID 27374704
N-(2-(cyclohex-1-en-1-yl)ethyl)-2-(8-fluoro-3-(4-methoxybenzyl)-4-oxo-3H-pyrimido[5,4-b]indol-5(4H)-yl)acetamide
CID 27374706
5-Ethyl-1-methyl-4-oxo-N-[4-(trifluoromethoxy)phenyl]-1H,4H,5H-pyrrolo[3,2-C]pyridine-2-carboxamide
CID 53134437
N-(4-Methoxybenzyl)-2-(2-methyl-9-oxo-5,6,7,9-tetrahydro-1H-dipyrrolo[1,2-A:3',2'-D]pyrimidin-1-YL)acetamide
CID 91908646
N-[1-(4-Methoxyphenyl)ethyl]-2-(2-methyl-10-oxo-5,7,8,10-tetrahydropyrido[1,2-A]pyrrolo[3,2-D]pyrimidin-1(6H)-YL)acetamide
CID 91908697
2-(3-(4-methoxybenzyl)-4-oxo-3H-pyrimido[5,4-b]indol-5(4H)-yl)-N-phenethylacetamide
CID 27443326

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 135749912) is 2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is DKSFRNKMCVGKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2/c1-8-6-11-12(13(23)21-14(19)20-11)22(8)7-9-2-4-10(5-3-9)24-15(16,17)18/h2-6H,7H2,1H3,(H3,19,20,21,23).
What are the key properties of 2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 338.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135749912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).