4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

C13H18F3N3O — CID 103151389

IUPAC4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCCc1nc(CCOCC(F)(F)F)nc2c1CNCC2
InChIInChI=1S/C13H18F3N3O/c1-2-10-9-7-17-5-3-11(9)19-12(18-10)4-6-20-8-13(14,15)16/h17H,2-8H2,1H3
InChIKeyDCHDFVALEAVMRL-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.81
Rot. Bonds5

About 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 103151389) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID103151389
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCCc1nc(CCOCC(F)(F)F)nc2c1CNCC2
InChIInChI=1S/C13H18F3N3O/c1-2-10-9-7-17-5-3-11(9)19-12(18-10)4-6-20-8-13(14,15)16/h17H,2-8H2,1H3
InChIKeyDCHDFVALEAVMRL-UHFFFAOYSA-N
XLogP1.81
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-butyl-6-methyl-5-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
CID 135271014
4-N-butyl-6-methyl-5-(4-morpholin-4-ylbutyl)pyrimidine-2,4-diamine
CID 135271039
4-N-butyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 117561553
N-ethyl-N-methyl-2-morpholin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 46050203
2-methyl-7-(oxan-4-yl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97515677
2-chloro-4-(trifluoromethyl)-5H,6H,7H,8H-pyrido(4,3-d)pyrimidine hydrochloride
CID 165658443
2-Methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 58334069
6,6-Difluoro-2-methoxy-4,8-di(propan-2-yl)-5,7-dihydropyrido[2,3-d]pyrimidine
CID 59590602
2-(2-Methoxyethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride
CID 66969700
2-(2-Methoxyethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 66969701
2-Cyclopentyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride
CID 66969758
2-Cyclopentyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 66969759

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 103151389) is 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is CCc1nc(CCOCC(F)(F)F)nc2c1CNCC2.
What is the InChIKey of 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is DCHDFVALEAVMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-2-10-9-7-17-5-3-11(9)19-12(18-10)4-6-20-8-13(14,15)16/h17H,2-8H2,1H3.
What are the key properties of 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 289.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 103151389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).