methyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate

C31H28F3N3O3 — CID 59314759

IUPACmethyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCc3nc(C)n(C(c4ccccc4)c4ccc(C(F)(F)F)cc4)c(=O)c3C2)cc1
InChIInChI=1S/C31H28F3N3O3/c1-20-35-27-16-17-36(18-21-8-10-24(11-9-21)30(39)40-2)19-26(27)29(38)37(20)28(22-6-4-3-5-7-22)23-12-14-25(15-13-23)31(32,33)34/h3-15,28H,16-19H2,1-2H3
InChIKeyYKPKWRSMBGQJJS-UHFFFAOYSA-N
MW547.58 g/mol
LogP5.55
Rot. Bonds6

About methyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate

methyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate (PubChem CID 59314759) has the molecular formula C31H28F3N3O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is methyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate
PubChem CID59314759
Molecular FormulaC31H28F3N3O3
Molecular Weight547.58 g/mol
Exact Mass547.21
IUPAC Namemethyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCc3nc(C)n(C(c4ccccc4)c4ccc(C(F)(F)F)cc4)c(=O)c3C2)cc1
InChIInChI=1S/C31H28F3N3O3/c1-20-35-27-16-17-36(18-21-8-10-24(11-9-21)30(39)40-2)19-26(27)29(38)37(20)28(22-6-4-3-5-7-22)23-12-14-25(15-13-23)31(32,33)34/h3-15,28H,16-19H2,1-2H3
InChIKeyYKPKWRSMBGQJJS-UHFFFAOYSA-N
XLogP5.55
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate (CID 59314759) is methyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCc3nc(C)n(C(c4ccccc4)c4ccc(C(F)(F)F)cc4)c(=O)c3C2)cc1.
What is the InChIKey of methyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate?
The InChIKey is YKPKWRSMBGQJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3/c1-20-35-27-16-17-36(18-21-8-10-24(11-9-21)30(39)40-2)19-26(27)29(38)37(20)28(22-6-4-3-5-7-22)23-12-14-25(15-13-23)31(32,33)34/h3-15,28H,16-19H2,1-2H3.
What are the key properties of methyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate?
methyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate has a molecular weight of 547.58 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate is sourced from PubChem (CID 59314759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).