N-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

C27H18Cl2N4O2 — CID 70687226

IUPACN-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)Nc2cccc(-c3cc(-c4c(Cl)cccc4Cl)no3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C27H18Cl2N4O2/c1-16-30-15-20(26(31-16)17-7-3-2-4-8-17)27(34)32-19-10-5-9-18(13-19)24-14-23(33-35-24)25-21(28)11-6-12-22(25)29/h2-15H,1H3,(H,32,34)
InChIKeyJAGUIXCGFWFUGS-UHFFFAOYSA-N
MW501.37 g/mol
LogP7.33
Rot. Bonds5

About N-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

N-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide (PubChem CID 70687226) has the molecular formula C27H18Cl2N4O2 and a molecular weight of 501.37 g/mol. Its IUPAC name is N-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
PubChem CID70687226
Molecular FormulaC27H18Cl2N4O2
Molecular Weight501.37 g/mol
Exact Mass500.08
IUPAC NameN-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)Nc2cccc(-c3cc(-c4c(Cl)cccc4Cl)no3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C27H18Cl2N4O2/c1-16-30-15-20(26(31-16)17-7-3-2-4-8-17)27(34)32-19-10-5-9-18(13-19)24-14-23(33-35-24)25-21(28)11-6-12-22(25)29/h2-15H,1H3,(H,32,34)
InChIKeyJAGUIXCGFWFUGS-UHFFFAOYSA-N
XLogP7.33
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide (CID 70687226) is N-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide is Cc1ncc(C(=O)Nc2cccc(-c3cc(-c4c(Cl)cccc4Cl)no3)c2)c(-c2ccccc2)n1.
What is the InChIKey of N-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide?
The InChIKey is JAGUIXCGFWFUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N4O2/c1-16-30-15-20(26(31-16)17-7-3-2-4-8-17)27(34)32-19-10-5-9-18(13-19)24-14-23(33-35-24)25-21(28)11-6-12-22(25)29/h2-15H,1H3,(H,32,34).
What are the key properties of N-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide?
N-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide has a molecular weight of 501.37 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenyl]-2-methyl-4-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 70687226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).