4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide

C22H15ClFN5O — CID 118392363

IUPAC4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide
SMILESCc1ncc(NC(=O)c2cc(-c3ncccn3)c(Cl)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C22H15ClFN5O/c1-13-27-12-19(20(28-13)14-6-3-2-4-7-14)29-22(30)16-10-15(17(23)11-18(16)24)21-25-8-5-9-26-21/h2-12H,1H3,(H,29,30)
InChIKeyCMVYPWOUWAZMQO-UHFFFAOYSA-N
MW419.85 g/mol
LogP4.95
Rot. Bonds4

About 4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide

4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide (PubChem CID 118392363) has the molecular formula C22H15ClFN5O and a molecular weight of 419.85 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide
PubChem CID118392363
Molecular FormulaC22H15ClFN5O
Molecular Weight419.85 g/mol
Exact Mass419.09
IUPAC Name4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide
SMILESCc1ncc(NC(=O)c2cc(-c3ncccn3)c(Cl)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C22H15ClFN5O/c1-13-27-12-19(20(28-13)14-6-3-2-4-7-14)29-22(30)16-10-15(17(23)11-18(16)24)21-25-8-5-9-26-21/h2-12H,1H3,(H,29,30)
InChIKeyCMVYPWOUWAZMQO-UHFFFAOYSA-N
XLogP4.95
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide?
The IUPAC name of 4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide (CID 118392363) is 4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide?
The canonical SMILES for 4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide is Cc1ncc(NC(=O)c2cc(-c3ncccn3)c(Cl)cc2F)c(-c2ccccc2)n1.
What is the InChIKey of 4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide?
The InChIKey is CMVYPWOUWAZMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5O/c1-13-27-12-19(20(28-13)14-6-3-2-4-7-14)29-22(30)16-10-15(17(23)11-18(16)24)21-25-8-5-9-26-21/h2-12H,1H3,(H,29,30).
What are the key properties of 4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide?
4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide has a molecular weight of 419.85 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 118392363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).