4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine

C27H31F3N6O — CID 127046170

IUPAC4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine
SMILESCCCCCCCCCCn1cc(COc2nc(-c3ccccc3)nc3nc(C(F)(F)F)ccc23)nn1
InChIInChI=1S/C27H31F3N6O/c1-2-3-4-5-6-7-8-12-17-36-18-21(34-35-36)19-37-26-22-15-16-23(27(28,29)30)31-25(22)32-24(33-26)20-13-10-9-11-14-20/h9-11,13-16,18H,2-8,12,17,19H2,1H3
InChIKeyLYESOSNZWABRQB-UHFFFAOYSA-N
MW512.58 g/mol
LogP7.02
Rot. Bonds13

About 4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine

4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine (PubChem CID 127046170) has the molecular formula C27H31F3N6O and a molecular weight of 512.58 g/mol. Its IUPAC name is 4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine
PubChem CID127046170
Molecular FormulaC27H31F3N6O
Molecular Weight512.58 g/mol
Exact Mass512.25
IUPAC Name4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine
SMILESCCCCCCCCCCn1cc(COc2nc(-c3ccccc3)nc3nc(C(F)(F)F)ccc23)nn1
InChIInChI=1S/C27H31F3N6O/c1-2-3-4-5-6-7-8-12-17-36-18-21(34-35-36)19-37-26-22-15-16-23(27(28,29)30)31-25(22)32-24(33-26)20-13-10-9-11-14-20/h9-11,13-16,18H,2-8,12,17,19H2,1H3
InChIKeyLYESOSNZWABRQB-UHFFFAOYSA-N
XLogP7.02
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine?
The IUPAC name of 4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine (CID 127046170) is 4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine?
The canonical SMILES for 4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine is CCCCCCCCCCn1cc(COc2nc(-c3ccccc3)nc3nc(C(F)(F)F)ccc23)nn1.
What is the InChIKey of 4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine?
The InChIKey is LYESOSNZWABRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O/c1-2-3-4-5-6-7-8-12-17-36-18-21(34-35-36)19-37-26-22-15-16-23(27(28,29)30)31-25(22)32-24(33-26)20-13-10-9-11-14-20/h9-11,13-16,18H,2-8,12,17,19H2,1H3.
What are the key properties of 4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine?
4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine has a molecular weight of 512.58 g/mol, XLogP of 7.02, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-decyltriazol-4-yl)methoxy]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine is sourced from PubChem (CID 127046170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).