4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one

C21H26F3N6O2+ — CID 91404966

IUPAC4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one
SMILESC[n+]1c(OCC(F)(F)F)nc2c(c1N)NC(=O)CN2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C21H25F3N6O2/c1-28-18(25)17-19(27-20(28)32-13-21(22,23)24)30(12-16(31)26-17)11-15-6-4-5-14(9-15)10-29-7-2-3-8-29/h4-6,9,25H,2-3,7-8,10-13H2,1H3,(H,26,31)/p+1
InChIKeyDZDADTJYMWVPBF-UHFFFAOYSA-O
MW451.47 g/mol
LogP1.98
Rot. Bonds6

About 4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one

4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one (PubChem CID 91404966) has the molecular formula C21H26F3N6O2+ and a molecular weight of 451.47 g/mol. Its IUPAC name is 4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one.

Molecular Properties

Compound Name4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one
PubChem CID91404966
Molecular FormulaC21H26F3N6O2+
Molecular Weight451.47 g/mol
Exact Mass451.21
IUPAC Name4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one
SMILESC[n+]1c(OCC(F)(F)F)nc2c(c1N)NC(=O)CN2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C21H25F3N6O2/c1-28-18(25)17-19(27-20(28)32-13-21(22,23)24)30(12-16(31)26-17)11-15-6-4-5-14(9-15)10-29-7-2-3-8-29/h4-6,9,25H,2-3,7-8,10-13H2,1H3,(H,26,31)/p+1
InChIKeyDZDADTJYMWVPBF-UHFFFAOYSA-O
XLogP1.98
TPSA87.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one?
The IUPAC name of 4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one (CID 91404966) is 4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one.
What is the SMILES notation for 4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one?
The canonical SMILES for 4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one is C[n+]1c(OCC(F)(F)F)nc2c(c1N)NC(=O)CN2Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of 4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one?
The InChIKey is DZDADTJYMWVPBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25F3N6O2/c1-28-18(25)17-19(27-20(28)32-13-21(22,23)24)30(12-16(31)26-17)11-15-6-4-5-14(9-15)10-29-7-2-3-8-29/h4-6,9,25H,2-3,7-8,10-13H2,1H3,(H,26,31)/p+1.
What are the key properties of 4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one?
4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one has a molecular weight of 451.47 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one is sourced from PubChem (CID 91404966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).