5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C19H17F2N5O4S — CID 154638113

IUPAC5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)ncc1F
InChIInChI=1S/C19H17F2N5O4S/c1-11(2)31(29,30)17-6-4-3-5-15(17)24-18-14(21)10-22-19(25-18)23-12-7-8-13(20)16(9-12)26(27)28/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyUBBGKQCCISSESR-UHFFFAOYSA-N
MW449.44 g/mol
LogP4.33
Rot. Bonds7

About 5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 154638113) has the molecular formula C19H17F2N5O4S and a molecular weight of 449.44 g/mol. Its IUPAC name is 5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID154638113
Molecular FormulaC19H17F2N5O4S
Molecular Weight449.44 g/mol
Exact Mass449.10
IUPAC Name5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)ncc1F
InChIInChI=1S/C19H17F2N5O4S/c1-11(2)31(29,30)17-6-4-3-5-15(17)24-18-14(21)10-22-19(25-18)23-12-7-8-13(20)16(9-12)26(27)28/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyUBBGKQCCISSESR-UHFFFAOYSA-N
XLogP4.33
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 154638113) is 5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)ncc1F.
What is the InChIKey of 5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is UBBGKQCCISSESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O4S/c1-11(2)31(29,30)17-6-4-3-5-15(17)24-18-14(21)10-22-19(25-18)23-12-7-8-13(20)16(9-12)26(27)28/h3-11H,1-2H3,(H2,22,23,24,25).
What are the key properties of 5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 449.44 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 154638113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).