2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

C13H16F3N3O — CID 114737926

IUPAC2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCOC1(c2nc3c(c(C(F)(F)F)n2)CNCC3)CCC1
InChIInChI=1S/C13H16F3N3O/c1-20-12(4-2-5-12)11-18-9-3-6-17-7-8(9)10(19-11)13(14,15)16/h17H,2-7H2,1H3
InChIKeySHOVPAWNXJFYTL-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.17
Rot. Bonds2

About 2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 114737926) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID114737926
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCOC1(c2nc3c(c(C(F)(F)F)n2)CNCC3)CCC1
InChIInChI=1S/C13H16F3N3O/c1-20-12(4-2-5-12)11-18-9-3-6-17-7-8(9)10(19-11)13(14,15)16/h17H,2-7H2,1H3
InChIKeySHOVPAWNXJFYTL-UHFFFAOYSA-N
XLogP2.17
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 114737926) is 2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is COC1(c2nc3c(c(C(F)(F)F)n2)CNCC3)CCC1.
What is the InChIKey of 2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is SHOVPAWNXJFYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-20-12(4-2-5-12)11-18-9-3-6-17-7-8(9)10(19-11)13(14,15)16/h17H,2-7H2,1H3.
What are the key properties of 2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 287.29 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclobutyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 114737926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).