8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one

C15H15F3N6O2 — CID 136959858

IUPAC8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCNCCn1cnc(-c2nccc3c(=O)[nH]c(OCC(F)(F)F)nc23)c1
InChIInChI=1S/C15H15F3N6O2/c1-19-4-5-24-6-10(21-8-24)12-11-9(2-3-20-12)13(25)23-14(22-11)26-7-15(16,17)18/h2-3,6,8,19H,4-5,7H2,1H3,(H,22,23,25)
InChIKeyRMRDYCDJQZUWPB-UHFFFAOYSA-N
MW368.32 g/mol
LogP1.34
Rot. Bonds6

About 8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one

8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136959858) has the molecular formula C15H15F3N6O2 and a molecular weight of 368.32 g/mol. Its IUPAC name is 8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136959858
Molecular FormulaC15H15F3N6O2
Molecular Weight368.32 g/mol
Exact Mass368.12
IUPAC Name8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCNCCn1cnc(-c2nccc3c(=O)[nH]c(OCC(F)(F)F)nc23)c1
InChIInChI=1S/C15H15F3N6O2/c1-19-4-5-24-6-10(21-8-24)12-11-9(2-3-20-12)13(25)23-14(22-11)26-7-15(16,17)18/h2-3,6,8,19H,4-5,7H2,1H3,(H,22,23,25)
InChIKeyRMRDYCDJQZUWPB-UHFFFAOYSA-N
XLogP1.34
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136959858) is 8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one is CNCCn1cnc(-c2nccc3c(=O)[nH]c(OCC(F)(F)F)nc23)c1.
What is the InChIKey of 8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RMRDYCDJQZUWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6O2/c1-19-4-5-24-6-10(21-8-24)12-11-9(2-3-20-12)13(25)23-14(22-11)26-7-15(16,17)18/h2-3,6,8,19H,4-5,7H2,1H3,(H,22,23,25).
What are the key properties of 8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 368.32 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-(methylamino)ethyl]imidazol-4-yl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136959858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).