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

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

6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918801) has the molecular formula C20H16Cl2FN3O2 and a molecular weight of 420.27 g/mol. Its IUPAC name is 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name	6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID	135918801
Molecular Formula	C20H16Cl2FN3O2
Molecular Weight	420.27 g/mol
Exact Mass	419.06
IUPAC Name	6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILES	O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1cc(F)cc(Cl)c1O)CC2
InChI	InChI=1S/C20H16Cl2FN3O2/c21-13-3-1-11(2-4-13)19-24-17-5-6-26(10-15(17)20(28)25-19)9-12-7-14(23)8-16(22)18(12)27/h1-4,7-8,27H,5-6,9-10H2,(H,24,25,28)
InChIKey	KULCSPDCEPKJCO-UHFFFAOYSA-N
XLogP	4.15
TPSA	69.22 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.27
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918801) is 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1cc(F)cc(Cl)c1O)CC2.

What is the InChIKey of 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is KULCSPDCEPKJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O2/c21-13-3-1-11(2-4-13)19-24-17-5-6-26(10-15(17)20(28)25-19)9-12-7-14(23)8-16(22)18(12)27/h1-4,7-8,27H,5-6,9-10H2,(H,24,25,28).

What are the key properties of 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-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 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).