2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide

C11H9F3N4O2 — CID 122136488

IUPAC2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1cnc2cnccc2c1=O)NCC(F)(F)F
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)5-16-9(19)4-18-6-17-8-3-15-2-1-7(8)10(18)20/h1-3,6H,4-5H2,(H,16,19)
InChIKeyPBBNPEMZUVQYJM-UHFFFAOYSA-N
MW286.21 g/mol
LogP0.47
Rot. Bonds3

About 2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 122136488) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID122136488
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1cnc2cnccc2c1=O)NCC(F)(F)F
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)5-16-9(19)4-18-6-17-8-3-15-2-1-7(8)10(18)20/h1-3,6H,4-5H2,(H,16,19)
InChIKeyPBBNPEMZUVQYJM-UHFFFAOYSA-N
XLogP0.47
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 66309569
2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 9001845
2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 114583609
2-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 60544932
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18775835
3-(2-hydroxy-2-phenylethyl)pyrido[3,4-d]pyrimidin-4-one
CID 45212891
1-[2-(4-oxoquinazolin-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 37364453
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 51330900
N-methyl-2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(3-phenoxypropyl)acetamide
CID 122150068
3-(2-piperidin-1-ylethyl)pyrido[3,4-d]pyrimidin-4-one
CID 99841378
2-(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 102685784
3-[2-hydroxy-3-[2-(trifluoromethyl)phenyl]propyl]pyrido[3,4-d]pyrimidin-4-one
CID 84599267

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 122136488) is 2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(Cn1cnc2cnccc2c1=O)NCC(F)(F)F.
What is the InChIKey of 2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is PBBNPEMZUVQYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-11(13,14)5-16-9(19)4-18-6-17-8-3-15-2-1-7(8)10(18)20/h1-3,6H,4-5H2,(H,16,19).
What are the key properties of 2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 286.21 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 122136488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).