3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C22H27F3N4O3 — CID 91305487

IUPAC3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCCOn1c(NCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)C(C)CC)CC2
InChIInChI=1S/C22H27F3N4O3/c1-4-14(3)19(30)28-11-10-18-17(13-28)20(31)29(32-5-2)21(27-18)26-12-15-6-8-16(9-7-15)22(23,24)25/h6-9,14H,4-5,10-13H2,1-3H3,(H,26,27)
InChIKeyCFMYRSWNICWLIQ-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.25
Rot. Bonds7

About 3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 91305487) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is 3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID91305487
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCCOn1c(NCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)C(C)CC)CC2
InChIInChI=1S/C22H27F3N4O3/c1-4-14(3)19(30)28-11-10-18-17(13-28)20(31)29(32-5-2)21(27-18)26-12-15-6-8-16(9-7-15)22(23,24)25/h6-9,14H,4-5,10-13H2,1-3H3,(H,26,27)
InChIKeyCFMYRSWNICWLIQ-UHFFFAOYSA-N
XLogP3.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 91305487) is 3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is CCOn1c(NCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)C(C)CC)CC2.
What is the InChIKey of 3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CFMYRSWNICWLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-4-14(3)19(30)28-11-10-18-17(13-28)20(31)29(32-5-2)21(27-18)26-12-15-6-8-16(9-7-15)22(23,24)25/h6-9,14H,4-5,10-13H2,1-3H3,(H,26,27).
What are the key properties of 3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 452.48 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 91305487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).