7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide

C23H15Cl3FN3O3 — CID 59392912

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccc(Cc3cccc(Cl)c3F)cn2c(=O)c1O
InChIInChI=1S/C23H15Cl3FN3O3/c24-15-6-4-12(9-17(15)26)10-28-22(32)20-21(31)23(33)30-11-13(5-7-18(30)29-20)8-14-2-1-3-16(25)19(14)27/h1-7,9,11,31H,8,10H2,(H,28,32)
InChIKeyDSYAFAGKWOREHZ-UHFFFAOYSA-N
MW506.75 g/mol
LogP5.02
Rot. Bonds5

About 7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide

7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 59392912) has the molecular formula C23H15Cl3FN3O3 and a molecular weight of 506.75 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
PubChem CID59392912
Molecular FormulaC23H15Cl3FN3O3
Molecular Weight506.75 g/mol
Exact Mass505.02
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccc(Cc3cccc(Cl)c3F)cn2c(=O)c1O
InChIInChI=1S/C23H15Cl3FN3O3/c24-15-6-4-12(9-17(15)26)10-28-22(32)20-21(31)23(33)30-11-13(5-7-18(30)29-20)8-14-2-1-3-16(25)19(14)27/h1-7,9,11,31H,8,10H2,(H,28,32)
InChIKeyDSYAFAGKWOREHZ-UHFFFAOYSA-N
XLogP5.02
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.75
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide (CID 59392912) is 7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide is O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccc(Cc3cccc(Cl)c3F)cn2c(=O)c1O.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is DSYAFAGKWOREHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3FN3O3/c24-15-6-4-12(9-17(15)26)10-28-22(32)20-21(31)23(33)30-11-13(5-7-18(30)29-20)8-14-2-1-3-16(25)19(14)27/h1-7,9,11,31H,8,10H2,(H,28,32).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?
7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 506.75 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 59392912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).