4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine

C21H21ClFN7O — CID 10310353

IUPAC4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine
SMILESCN(c1ncc(Cl)c(Nc2cc(C(C)(C)C)[nH]n2)n1)c1cc(-c2ccccc2F)no1
InChIInChI=1S/C21H21ClFN7O/c1-21(2,3)16-10-17(28-27-16)25-19-13(22)11-24-20(26-19)30(4)18-9-15(29-31-18)12-7-5-6-8-14(12)23/h5-11H,1-4H3,(H2,24,25,26,27,28)
InChIKeyVSKKZPSYTKUPMV-UHFFFAOYSA-N
MW441.90 g/mol
LogP5.46
Rot. Bonds5

About 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine

4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine (PubChem CID 10310353) has the molecular formula C21H21ClFN7O and a molecular weight of 441.90 g/mol. Its IUPAC name is 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine
PubChem CID10310353
Molecular FormulaC21H21ClFN7O
Molecular Weight441.90 g/mol
Exact Mass441.15
IUPAC Name4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine
SMILESCN(c1ncc(Cl)c(Nc2cc(C(C)(C)C)[nH]n2)n1)c1cc(-c2ccccc2F)no1
InChIInChI=1S/C21H21ClFN7O/c1-21(2,3)16-10-17(28-27-16)25-19-13(22)11-24-20(26-19)30(4)18-9-15(29-31-18)12-7-5-6-8-14(12)23/h5-11H,1-4H3,(H2,24,25,26,27,28)
InChIKeyVSKKZPSYTKUPMV-UHFFFAOYSA-N
XLogP5.46
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.90
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine (CID 10310353) is 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine is CN(c1ncc(Cl)c(Nc2cc(C(C)(C)C)[nH]n2)n1)c1cc(-c2ccccc2F)no1.
What is the InChIKey of 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is VSKKZPSYTKUPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN7O/c1-21(2,3)16-10-17(28-27-16)25-19-13(22)11-24-20(26-19)30(4)18-9-15(29-31-18)12-7-5-6-8-14(12)23/h5-11H,1-4H3,(H2,24,25,26,27,28).
What are the key properties of 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine?
4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 441.90 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 10310353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).