6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one

C20H13Cl2IN4O — CID 10029735

IUPAC6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(I)cc3)nc21
InChIInChI=1S/C20H13Cl2IN4O/c1-27-18-11(9-14(19(27)28)17-15(21)3-2-4-16(17)22)10-24-20(26-18)25-13-7-5-12(23)6-8-13/h2-10H,1H3,(H,24,25,26)
InChIKeyOKPRPWYLQUKXFE-UHFFFAOYSA-N
MW523.16 g/mol
LogP5.65
Rot. Bonds3

About 6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 10029735) has the molecular formula C20H13Cl2IN4O and a molecular weight of 523.16 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID10029735
Molecular FormulaC20H13Cl2IN4O
Molecular Weight523.16 g/mol
Exact Mass521.95
IUPAC Name6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(I)cc3)nc21
InChIInChI=1S/C20H13Cl2IN4O/c1-27-18-11(9-14(19(27)28)17-15(21)3-2-4-16(17)22)10-24-20(26-18)25-13-7-5-12(23)6-8-13/h2-10H,1H3,(H,24,25,26)
InChIKeyOKPRPWYLQUKXFE-UHFFFAOYSA-N
XLogP5.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.16
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 10029735) is 6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(I)cc3)nc21.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is OKPRPWYLQUKXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2IN4O/c1-27-18-11(9-14(19(27)28)17-15(21)3-2-4-16(17)22)10-24-20(26-18)25-13-7-5-12(23)6-8-13/h2-10H,1H3,(H,24,25,26).
What are the key properties of 6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 523.16 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-2-(4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 10029735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).