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

C17H17ClF3N3O3 — CID 135864126

IUPAC7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c(Cl)c1OC
InChIInChI=1S/C17H17ClF3N3O3/c1-26-12-4-3-9(13(18)14(12)27-2)7-24-6-5-10-11(8-24)22-16(17(19,20)21)23-15(10)25/h3-4H,5-8H2,1-2H3,(H,22,23,25)
InChIKeyBRYFTUKCWJYBGP-UHFFFAOYSA-N
MW403.79 g/mol
LogP3.02
Rot. Bonds4

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

7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864126) has the molecular formula C17H17ClF3N3O3 and a molecular weight of 403.79 g/mol. Its IUPAC name is 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864126
Molecular FormulaC17H17ClF3N3O3
Molecular Weight403.79 g/mol
Exact Mass403.09
IUPAC Name7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c(Cl)c1OC
InChIInChI=1S/C17H17ClF3N3O3/c1-26-12-4-3-9(13(18)14(12)27-2)7-24-6-5-10-11(8-24)22-16(17(19,20)21)23-15(10)25/h3-4H,5-8H2,1-2H3,(H,22,23,25)
InChIKeyBRYFTUKCWJYBGP-UHFFFAOYSA-N
XLogP3.02
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665531
7-(2-chloro-3,4-dimethoxybenzyl)-2-(dimethylamino)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665809
6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 145876163
[4-(Difluoromethoxy)-3-methoxyphenyl]methyl-methyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 8364736
[4-(Difluoromethoxy)-3-methoxyphenyl]methyl-methyl-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 8558749
7-Chloro-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 45851480
7-[(2,3-Dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863406
7-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864119
7-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864159
7-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864166
7-[(2-Chloro-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864199
7-[(2-Chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864206

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864126) is 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c(Cl)c1OC.
What is the InChIKey of 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BRYFTUKCWJYBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O3/c1-26-12-4-3-9(13(18)14(12)27-2)7-24-6-5-10-11(8-24)22-16(17(19,20)21)23-15(10)25/h3-4H,5-8H2,1-2H3,(H,22,23,25).
What are the key properties of 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 403.79 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).