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

C22H18F5N3O2 — CID 135863979

IUPAC7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(F)c(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c(F)c1
InChIInChI=1S/C22H18F5N3O2/c1-32-14-8-17(23)16(18(24)9-14)10-30-7-6-15-19(11-30)28-20(29-21(15)31)12-2-4-13(5-3-12)22(25,26)27/h2-5,8-9H,6-7,10-11H2,1H3,(H,28,29,31)
InChIKeyIFCQWHCTDYXKLM-UHFFFAOYSA-N
MW451.40 g/mol
LogP4.30
Rot. Bonds4

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

7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863979) has the molecular formula C22H18F5N3O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863979
Molecular FormulaC22H18F5N3O2
Molecular Weight451.40 g/mol
Exact Mass451.13
IUPAC Name7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(F)c(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c(F)c1
InChIInChI=1S/C22H18F5N3O2/c1-32-14-8-17(23)16(18(24)9-14)10-30-7-6-15-19(11-30)28-20(29-21(15)31)12-2-4-13(5-3-12)22(25,26)27/h2-5,8-9H,6-7,10-11H2,1H3,(H,28,29,31)
InChIKeyIFCQWHCTDYXKLM-UHFFFAOYSA-N
XLogP4.30
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methoxybenzyl)-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-4-methylbenzamide
CID 15987560
2-(4-(Trifluoromethoxy)phenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741890
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135443011
7-[2-(3,4-Difluorophenoxy)acetyl]-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112276
N-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxamide
CID 136112287
2-(4-fluorophenyl)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136262728
2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135841601
2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(3-methoxybenzyl)acetamide
CID 49807268
2,6-difluoro-N-(2-(4-(4-methoxyphenyl)-6-oxopyrimidin-1(6H)-yl)ethyl)benzamide
CID 56764782
7-(4-methoxyphenyl)-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 90670949
3-[(3-Fluoro-4-methoxyphenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenyl-3,4-dihydropyrimidin-4-one
CID 91912003
2-[2-(4-Fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxo-1,6-dihydropyrimidin-1-YL]-N-[(4-methoxyphenyl)methyl]acetamide
CID 91912028

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863979) is 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(F)c(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c(F)c1.
What is the InChIKey of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is IFCQWHCTDYXKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3O2/c1-32-14-8-17(23)16(18(24)9-14)10-30-7-6-15-19(11-30)28-20(29-21(15)31)12-2-4-13(5-3-12)22(25,26)27/h2-5,8-9H,6-7,10-11H2,1H3,(H,28,29,31).
What are the key properties of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 451.40 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).