6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C26H28F3N3O — CID 151823640

IUPAC6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCC(C)CN1CCc2nc(-c3ccc(OCc4cccc(C(F)(F)F)c4)cc3)ncc2C1
InChIInChI=1S/C26H28F3N3O/c1-3-18(2)15-32-12-11-24-21(16-32)14-30-25(31-24)20-7-9-23(10-8-20)33-17-19-5-4-6-22(13-19)26(27,28)29/h4-10,13-14,18H,3,11-12,15-17H2,1-2H3
InChIKeySDDIIRUQKAFDMR-UHFFFAOYSA-N
MW455.52 g/mol
LogP6.15
Rot. Bonds7

About 6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 151823640) has the molecular formula C26H28F3N3O and a molecular weight of 455.52 g/mol. Its IUPAC name is 6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID151823640
Molecular FormulaC26H28F3N3O
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCC(C)CN1CCc2nc(-c3ccc(OCc4cccc(C(F)(F)F)c4)cc3)ncc2C1
InChIInChI=1S/C26H28F3N3O/c1-3-18(2)15-32-12-11-24-21(16-32)14-30-25(31-24)20-7-9-23(10-8-20)33-17-19-5-4-6-22(13-19)26(27,28)29/h4-10,13-14,18H,3,11-12,15-17H2,1-2H3
InChIKeySDDIIRUQKAFDMR-UHFFFAOYSA-N
XLogP6.15
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
CID 126619093
ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
CID 126619164
3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
CID 126618787
3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal
CID 126676672
4-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-ol
CID 126618867
3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
CID 126618984
3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid
CID 126619111
ethyl 3-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
CID 126619181
2-phenyl-6-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913972
2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid
CID 126619259
(2,2,2-trifluoroacetyl) 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
CID 175236454
3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid
CID 126618811

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 151823640) is 6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CCC(C)CN1CCc2nc(-c3ccc(OCc4cccc(C(F)(F)F)c4)cc3)ncc2C1.
What is the InChIKey of 6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is SDDIIRUQKAFDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O/c1-3-18(2)15-32-12-11-24-21(16-32)14-30-25(31-24)20-7-9-23(10-8-20)33-17-19-5-4-6-22(13-19)26(27,28)29/h4-10,13-14,18H,3,11-12,15-17H2,1-2H3.
What are the key properties of 6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 455.52 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 151823640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).