1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one

C20H17F3N6O — CID 169130141

IUPAC1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)nc2-c2cn(C)nn2)C1
InChIInChI=1S/C20H17F3N6O/c1-3-17(30)29-9-8-14-15(11-29)24-19(25-18(14)16-10-28(2)27-26-16)12-4-6-13(7-5-12)20(21,22)23/h3-7,10H,1,8-9,11H2,2H3
InChIKeyQBZUCJNSBQVBLK-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.03
Rot. Bonds3

About 1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one

1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one (PubChem CID 169130141) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
PubChem CID169130141
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)nc2-c2cn(C)nn2)C1
InChIInChI=1S/C20H17F3N6O/c1-3-17(30)29-9-8-14-15(11-29)24-19(25-18(14)16-10-28(2)27-26-16)12-4-6-13(7-5-12)20(21,22)23/h3-7,10H,1,8-9,11H2,2H3
InChIKeyQBZUCJNSBQVBLK-UHFFFAOYSA-N
XLogP3.03
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one (CID 169130141) is 1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one is C=CC(=O)N1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)nc2-c2cn(C)nn2)C1.
What is the InChIKey of 1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
The InChIKey is QBZUCJNSBQVBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-3-17(30)29-9-8-14-15(11-29)24-19(25-18(14)16-10-28(2)27-26-16)12-4-6-13(7-5-12)20(21,22)23/h3-7,10H,1,8-9,11H2,2H3.
What are the key properties of 1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one has a molecular weight of 414.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 169130141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).