3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C23H31F3N6O — CID 127045722

IUPAC3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCCCCCCCCCn1cc(Cn2c(CC)nc3nc(C(F)(F)F)ccc3c2=O)nn1
InChIInChI=1S/C23H31F3N6O/c1-3-5-6-7-8-9-10-11-14-31-15-17(29-30-31)16-32-20(4-2)28-21-18(22(32)33)12-13-19(27-21)23(24,25)26/h12-13,15H,3-11,14,16H2,1-2H3
InChIKeyYXJAFRZWBMMRJX-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.15
Rot. Bonds12

About 3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 127045722) has the molecular formula C23H31F3N6O and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID127045722
Molecular FormulaC23H31F3N6O
Molecular Weight464.54 g/mol
Exact Mass464.25
IUPAC Name3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCCCCCCCCCn1cc(Cn2c(CC)nc3nc(C(F)(F)F)ccc3c2=O)nn1
InChIInChI=1S/C23H31F3N6O/c1-3-5-6-7-8-9-10-11-14-31-15-17(29-30-31)16-32-20(4-2)28-21-18(22(32)33)12-13-19(27-21)23(24,25)26/h12-13,15H,3-11,14,16H2,1-2H3
InChIKeyYXJAFRZWBMMRJX-UHFFFAOYSA-N
XLogP5.15
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.15
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 3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 127045722) is 3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCCCCCCCCCn1cc(Cn2c(CC)nc3nc(C(F)(F)F)ccc3c2=O)nn1.
What is the InChIKey of 3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is YXJAFRZWBMMRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N6O/c1-3-5-6-7-8-9-10-11-14-31-15-17(29-30-31)16-32-20(4-2)28-21-18(22(32)33)12-13-19(27-21)23(24,25)26/h12-13,15H,3-11,14,16H2,1-2H3.
What are the key properties of 3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 464.54 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-decyltriazol-4-yl)methyl]-2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 127045722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).