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

C17H17ClF3N3O3 — CID 135917410

IUPAC6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c(Cl)c1OC
InChIInChI=1S/C17H17ClF3N3O3/c1-26-12-4-3-9(13(18)14(12)27-2)7-24-6-5-11-10(8-24)15(25)23-16(22-11)17(19,20)21/h3-4H,5-8H2,1-2H3,(H,22,23,25)
InChIKeyIKTHAKIZMDNNBY-UHFFFAOYSA-N
MW403.79 g/mol
LogP3.02
Rot. Bonds4

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

6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917410) has the molecular formula C17H17ClF3N3O3 and a molecular weight of 403.79 g/mol. Its IUPAC name is 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917410
Molecular FormulaC17H17ClF3N3O3
Molecular Weight403.79 g/mol
Exact Mass403.09
IUPAC Name6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c(Cl)c1OC
InChIInChI=1S/C17H17ClF3N3O3/c1-26-12-4-3-9(13(18)14(12)27-2)7-24-6-5-11-10(8-24)15(25)23-16(22-11)17(19,20)21/h3-4H,5-8H2,1-2H3,(H,22,23,25)
InChIKeyIKTHAKIZMDNNBY-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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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917410) is 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c(Cl)c1OC.
What is the InChIKey of 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IKTHAKIZMDNNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O3/c1-26-12-4-3-9(13(18)14(12)27-2)7-24-6-5-11-10(8-24)15(25)23-16(22-11)17(19,20)21/h3-4H,5-8H2,1-2H3,(H,22,23,25).
What are the key properties of 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-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 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).