7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one

C27H19BrCl2FN3O2 — CID 23532642

IUPAC7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1ccc(CN2Cc3c(cc(Br)nc3-c3ccc(F)cc3)N(c3c(Cl)cccc3Cl)C2=O)cc1
InChIInChI=1S/C27H19BrCl2FN3O2/c1-36-19-11-5-16(6-12-19)14-33-15-20-23(34(27(33)35)26-21(29)3-2-4-22(26)30)13-24(28)32-25(20)17-7-9-18(31)10-8-17/h2-13H,14-15H2,1H3
InChIKeyWYXKLTYAWCKWMI-UHFFFAOYSA-N
MW587.28 g/mol
LogP8.24
Rot. Bonds5

About 7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one

7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 23532642) has the molecular formula C27H19BrCl2FN3O2 and a molecular weight of 587.28 g/mol. Its IUPAC name is 7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID23532642
Molecular FormulaC27H19BrCl2FN3O2
Molecular Weight587.28 g/mol
Exact Mass585.00
IUPAC Name7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1ccc(CN2Cc3c(cc(Br)nc3-c3ccc(F)cc3)N(c3c(Cl)cccc3Cl)C2=O)cc1
InChIInChI=1S/C27H19BrCl2FN3O2/c1-36-19-11-5-16(6-12-19)14-33-15-20-23(34(27(33)35)26-21(29)3-2-4-22(26)30)13-24(28)32-25(20)17-7-9-18(31)10-8-17/h2-13H,14-15H2,1H3
InChIKeyWYXKLTYAWCKWMI-UHFFFAOYSA-N
XLogP8.24
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.28
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one (CID 23532642) is 7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one is COc1ccc(CN2Cc3c(cc(Br)nc3-c3ccc(F)cc3)N(c3c(Cl)cccc3Cl)C2=O)cc1.
What is the InChIKey of 7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is WYXKLTYAWCKWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrCl2FN3O2/c1-36-19-11-5-16(6-12-19)14-33-15-20-23(34(27(33)35)26-21(29)3-2-4-22(26)30)13-24(28)32-25(20)17-7-9-18(31)10-8-17/h2-13H,14-15H2,1H3.
What are the key properties of 7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 587.28 g/mol, XLogP of 8.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 23532642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).