7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C23H22F3N3O2 — CID 135863439

IUPAC7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1cccc(OCN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c1C
InChIInChI=1S/C23H22F3N3O2/c1-14-4-3-5-20(15(14)2)31-13-29-11-10-18-19(12-29)27-21(28-22(18)30)16-6-8-17(9-7-16)23(24,25)26/h3-9H,10-13H2,1-2H3,(H,27,28,30)
InChIKeyOMDYVOOYMHLTMG-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.47
Rot. Bonds4

About 7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863439) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863439
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1cccc(OCN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c1C
InChIInChI=1S/C23H22F3N3O2/c1-14-4-3-5-20(15(14)2)31-13-29-11-10-18-19(12-29)27-21(28-22(18)30)16-6-8-17(9-7-16)23(24,25)26/h3-9H,10-13H2,1-2H3,(H,27,28,30)
InChIKeyOMDYVOOYMHLTMG-UHFFFAOYSA-N
XLogP4.47
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Dipropylamino-2-(2-methoxy-4,6-dimethyl-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 135553002
5-Dipropylamino-3-(2-fluoro-ethyl)-2-(2-methoxy-4,6-dimethyl-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 44318168
5-Dipropylamino-6-ethyl-2-(2-methoxy-4,6-dimethyl-phenyl)-3H-pyrimidin-4-one
CID 136029158
5-Dipropylamino-2-(2-methoxy-4,6-dimethyl-phenyl)-6-methyl-3-(2,2,2-trifluoro-ethyl)-3H-pyrimidin-4-one
CID 44462061
3-Benzyl-5-(dipropylamino)-2-(2-methoxy-4,6-dimethylphenyl)-6-methylpyrimidin-4-one
CID 44462122
2-(4-fluorophenyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112244
2-(4-Methoxyphenyl)-7-(2-methylbenzoyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112277
2-(4-Methoxyphenyl)-7-(3-phenylpropanoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136251461
5-fluoro-2-[3-[[[(1S)-1-(3-methoxyphenyl)ethyl]-methylamino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one
CID 164631913
3-[2-(3-fluoro-phenyl)-ethyl]-5-isopropyl-2-(2-methoxy-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 11245973
2-(3-Fluoro-2-methoxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-one
CID 11718240
2-[3-Fluoro-2-(methyloxy)phenyl]-3-[2-(2-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-4(3H)-pyrimidinone
CID 57705179

Frequently Asked Questions

What is the IUPAC name of 7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863439) is 7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1cccc(OCN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c1C.
What is the InChIKey of 7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OMDYVOOYMHLTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-14-4-3-5-20(15(14)2)31-13-29-11-10-18-19(12-29)27-21(28-22(18)30)16-6-8-17(9-7-16)23(24,25)26/h3-9H,10-13H2,1-2H3,(H,27,28,30).
What are the key properties of 7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 429.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3-dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).