7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H17ClFN3O2 — CID 135865485

IUPAC7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c1CCN(Cc1cc(F)c(O)c(Cl)c1)C2
InChIInChI=1S/C20H17ClFN3O2/c21-15-8-12(9-16(22)18(15)26)10-25-7-6-14-17(11-25)23-19(24-20(14)27)13-4-2-1-3-5-13/h1-5,8-9,26H,6-7,10-11H2,(H,23,24,27)
InChIKeyGILLRLBPTKQDMN-UHFFFAOYSA-N
MW385.83 g/mol
LogP3.49
Rot. Bonds3

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

7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865485) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.83 g/mol. Its IUPAC name is 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865485
Molecular FormulaC20H17ClFN3O2
Molecular Weight385.83 g/mol
Exact Mass385.10
IUPAC Name7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c1CCN(Cc1cc(F)c(O)c(Cl)c1)C2
InChIInChI=1S/C20H17ClFN3O2/c21-15-8-12(9-16(22)18(15)26)10-25-7-6-14-17(11-25)23-19(24-20(14)27)13-4-2-1-3-5-13/h1-5,8-9,26H,6-7,10-11H2,(H,23,24,27)
InChIKeyGILLRLBPTKQDMN-UHFFFAOYSA-N
XLogP3.49
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865644
7-[(3,4-difluorophenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865026
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865499
2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864951
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865497
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865745
7-(2-chloroethyl)-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866067
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864141
7-[(3,5-dihydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865227
2-(4-chlorophenyl)-7-[(3,5-dimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865239
7-[(3,4-dimethoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865105
7-[(3-chloro-4-methylphenyl)methyl]-2-pyridin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865469

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865485) is 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccc2)nc2c1CCN(Cc1cc(F)c(O)c(Cl)c1)C2.
What is the InChIKey of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is GILLRLBPTKQDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c21-15-8-12(9-16(22)18(15)26)10-25-7-6-14-17(11-25)23-19(24-20(14)27)13-4-2-1-3-5-13/h1-5,8-9,26H,6-7,10-11H2,(H,23,24,27).
What are the key properties of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 385.83 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).