6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

C24H21Cl2N3O4 — CID 118875552

IUPAC6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccc(Cl)c3)cnc21
InChIInChI=1S/C24H21Cl2N3O4/c1-28-22-21(23(31)29(24(28)32)10-3-11-30)19(12-15-6-8-16(25)9-7-15)20(14-27-22)33-18-5-2-4-17(26)13-18/h2,4-9,13-14,30H,3,10-12H2,1H3
InChIKeyKKRMFDIWMFEESZ-UHFFFAOYSA-N
MW486.36 g/mol
LogP4.17
Rot. Bonds7

About 6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875552) has the molecular formula C24H21Cl2N3O4 and a molecular weight of 486.36 g/mol. Its IUPAC name is 6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875552
Molecular FormulaC24H21Cl2N3O4
Molecular Weight486.36 g/mol
Exact Mass485.09
IUPAC Name6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccc(Cl)c3)cnc21
InChIInChI=1S/C24H21Cl2N3O4/c1-28-22-21(23(31)29(24(28)32)10-3-11-30)19(12-15-6-8-16(25)9-7-15)20(14-27-22)33-18-5-2-4-17(26)13-18/h2,4-9,13-14,30H,3,10-12H2,1H3
InChIKeyKKRMFDIWMFEESZ-UHFFFAOYSA-N
XLogP4.17
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (CID 118875552) is 6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccc(Cl)c3)cnc21.
What is the InChIKey of 6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is KKRMFDIWMFEESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O4/c1-28-22-21(23(31)29(24(28)32)10-3-11-30)19(12-15-6-8-16(25)9-7-15)20(14-27-22)33-18-5-2-4-17(26)13-18/h2,4-9,13-14,30H,3,10-12H2,1H3.
What are the key properties of 6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 486.36 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenoxy)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).