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

C20H16Cl2FN3O2 — CID 135865479

IUPAC7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCN(Cc1cc(F)c(O)c(Cl)c1)C2
InChIInChI=1S/C20H16Cl2FN3O2/c21-13-3-1-12(2-4-13)19-24-17-10-26(6-5-14(17)20(28)25-19)9-11-7-15(22)18(27)16(23)8-11/h1-4,7-8,27H,5-6,9-10H2,(H,24,25,28)
InChIKeyYGXGLXXFSKRWBL-UHFFFAOYSA-N
MW420.27 g/mol
LogP4.15
Rot. Bonds3

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

7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865479) has the molecular formula C20H16Cl2FN3O2 and a molecular weight of 420.27 g/mol. Its IUPAC name is 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865479
Molecular FormulaC20H16Cl2FN3O2
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Name7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCN(Cc1cc(F)c(O)c(Cl)c1)C2
InChIInChI=1S/C20H16Cl2FN3O2/c21-13-3-1-12(2-4-13)19-24-17-10-26(6-5-14(17)20(28)25-19)9-11-7-15(22)18(27)16(23)8-11/h1-4,7-8,27H,5-6,9-10H2,(H,24,25,28)
InChIKeyYGXGLXXFSKRWBL-UHFFFAOYSA-N
XLogP4.15
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Chloro-2-hydroxyphenyl)-5-ethyl-3-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidin-4-one
CID 135519381
2-(4-Chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863981
7-[(2-Chloro-3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864179
7-[(2-Chloro-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864239
2-(4-Chlorophenyl)-7-[(2-fluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864521
7-[(3,5-Dichloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865157
7-[(3-Chloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865337
7-[(3-Chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865344
7-[(3-Chloro-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865417
7-[(3-Chloro-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865424
7-[(3-Chloro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865437
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865471

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865479) is 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-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-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCN(Cc1cc(F)c(O)c(Cl)c1)C2.
What is the InChIKey of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YGXGLXXFSKRWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O2/c21-13-3-1-12(2-4-13)19-24-17-10-26(6-5-14(17)20(28)25-19)9-11-7-15(22)18(27)16(23)8-11/h1-4,7-8,27H,5-6,9-10H2,(H,24,25,28).
What are the key properties of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 420.27 g/mol, XLogP of 4.15, 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-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).