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

C11H14F3N3O2 — CID 163223550

IUPAC4-methoxy-2-(3,3,3-trifluoropropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCOc1nc(OCCC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C11H14F3N3O2/c1-18-9-7-2-4-15-6-8(7)16-10(17-9)19-5-3-11(12,13)14/h15H,2-6H2,1H3
InChIKeyXAOBGBRYTIZRAU-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.46
Rot. Bonds4

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

4-methoxy-2-(3,3,3-trifluoropropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 163223550) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 4-methoxy-2-(3,3,3-trifluoropropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-methoxy-2-(3,3,3-trifluoropropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID163223550
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name4-methoxy-2-(3,3,3-trifluoropropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCOc1nc(OCCC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C11H14F3N3O2/c1-18-9-7-2-4-15-6-8(7)16-10(17-9)19-5-3-11(12,13)14/h15H,2-6H2,1H3
InChIKeyXAOBGBRYTIZRAU-UHFFFAOYSA-N
XLogP1.46
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
CID 50989214
2-chloro-4-methoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidinehydrochloride
CID 155820520
(S)-4-Methoxy-2-[(1-methyl-2-pyrrolidinyl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 154718165
4-Methoxy-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 18456522
4-(Difluoromethoxy)-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 117678140
4-Methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 138635934
2-Cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 138636045
4-Methoxy-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride
CID 140041721
2,4-dimethoxy-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine
CID 160399616
tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 163223046
tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane
CID 163223212
2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 170622274

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3,3,3-trifluoropropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 4-methoxy-2-(3,3,3-trifluoropropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 163223550) is 4-methoxy-2-(3,3,3-trifluoropropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-methoxy-2-(3,3,3-trifluoropropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-methoxy-2-(3,3,3-trifluoropropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is COc1nc(OCCC(F)(F)F)nc2c1CCNC2.
What is the InChIKey of 4-methoxy-2-(3,3,3-trifluoropropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is XAOBGBRYTIZRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-18-9-7-2-4-15-6-8(7)16-10(17-9)19-5-3-11(12,13)14/h15H,2-6H2,1H3.
What are the key properties of 4-methoxy-2-(3,3,3-trifluoropropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
4-methoxy-2-(3,3,3-trifluoropropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 277.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3,3,3-trifluoropropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 163223550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).