5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

C19H16FN5O3S — CID 151710860

IUPAC5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cccc(S(C)(=O)=O)c3)ncc2F)cc2ncoc12
InChIInChI=1S/C19H16FN5O3S/c1-11-6-13(8-16-17(11)28-10-22-16)23-18-15(20)9-21-19(25-18)24-12-4-3-5-14(7-12)29(2,26)27/h3-10H,1-2H3,(H2,21,23,24,25)
InChIKeyRGNMIBPIAOKCPL-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.96
Rot. Bonds5

About 5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 151710860) has the molecular formula C19H16FN5O3S and a molecular weight of 413.43 g/mol. Its IUPAC name is 5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID151710860
Molecular FormulaC19H16FN5O3S
Molecular Weight413.43 g/mol
Exact Mass413.10
IUPAC Name5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cccc(S(C)(=O)=O)c3)ncc2F)cc2ncoc12
InChIInChI=1S/C19H16FN5O3S/c1-11-6-13(8-16-17(11)28-10-22-16)23-18-15(20)9-21-19(25-18)24-12-4-3-5-14(7-12)29(2,26)27/h3-10H,1-2H3,(H2,21,23,24,25)
InChIKeyRGNMIBPIAOKCPL-UHFFFAOYSA-N
XLogP3.96
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 151710860) is 5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cccc(S(C)(=O)=O)c3)ncc2F)cc2ncoc12.
What is the InChIKey of 5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is RGNMIBPIAOKCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3S/c1-11-6-13(8-16-17(11)28-10-22-16)23-18-15(20)9-21-19(25-18)24-12-4-3-5-14(7-12)29(2,26)27/h3-10H,1-2H3,(H2,21,23,24,25).
What are the key properties of 5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 413.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 151710860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).