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

C13H18F3N3O2 — CID 102929696

IUPAC2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCOCCOCCc1nc2c(c(C(F)(F)F)n1)CNCC2
InChIInChI=1S/C13H18F3N3O2/c1-20-6-7-21-5-3-11-18-10-2-4-17-8-9(10)12(19-11)13(14,15)16/h17H,2-8H2,1H3
InChIKeyITIVAYBJIRAXQC-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.35
Rot. Bonds6

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

2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 102929696) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID102929696
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCOCCOCCc1nc2c(c(C(F)(F)F)n1)CNCC2
InChIInChI=1S/C13H18F3N3O2/c1-20-6-7-21-5-3-11-18-10-2-4-17-8-9(10)12(19-11)13(14,15)16/h17H,2-8H2,1H3
InChIKeyITIVAYBJIRAXQC-UHFFFAOYSA-N
XLogP1.35
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
CID 66969759
2-Ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 66969843
2-Propyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 66969968
2-Tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 66970125
4-Cyclopropyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 69094907
4-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 140626446
2-Butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride
CID 141152523
5-(2,2-Difluoroethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 141289874

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 102929696) is 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is COCCOCCc1nc2c(c(C(F)(F)F)n1)CNCC2.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is ITIVAYBJIRAXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-20-6-7-21-5-3-11-18-10-2-4-17-8-9(10)12(19-11)13(14,15)16/h17H,2-8H2,1H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 305.30 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 102929696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).