7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C24H20F3N5O3 — CID 50926988

IUPAC7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ccc2c(c1)N(C(=O)Cn1nc3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3c1=O)CCO2
InChIInChI=1S/C24H20F3N5O3/c1-14-3-8-19-18(11-14)30(9-10-35-19)21(33)13-31-23(34)32-20(29-31)12-15(2)28-22(32)16-4-6-17(7-5-16)24(25,26)27/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyHTQXNXJEJSSINC-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.62
Rot. Bonds3

About 7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 50926988) has the molecular formula C24H20F3N5O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is 7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID50926988
Molecular FormulaC24H20F3N5O3
Molecular Weight483.45 g/mol
Exact Mass483.15
IUPAC Name7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ccc2c(c1)N(C(=O)Cn1nc3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3c1=O)CCO2
InChIInChI=1S/C24H20F3N5O3/c1-14-3-8-19-18(11-14)30(9-10-35-19)21(33)13-31-23(34)32-20(29-31)12-15(2)28-22(32)16-4-6-17(7-5-16)24(25,26)27/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyHTQXNXJEJSSINC-UHFFFAOYSA-N
XLogP3.62
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 50926988) is 7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1ccc2c(c1)N(C(=O)Cn1nc3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3c1=O)CCO2.
What is the InChIKey of 7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is HTQXNXJEJSSINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3/c1-14-3-8-19-18(11-14)30(9-10-35-19)21(33)13-31-23(34)32-20(29-31)12-15(2)28-22(32)16-4-6-17(7-5-16)24(25,26)27/h3-8,11-12H,9-10,13H2,1-2H3.
What are the key properties of 7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 483.45 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 50926988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).