N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine

C20H16FN5O4S — CID 135241509

IUPACN-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C20H16FN5O4S/c1-11-9-23-20(24-14-6-4-8-16(17(14)21)31(2,29)30)25-18(11)13-10-22-19-12(13)5-3-7-15(19)26(27)28/h3-10,22H,1-2H3,(H,23,24,25)
InChIKeyOMGXDIRINPOTKO-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.13
Rot. Bonds5

About N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine

N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 135241509) has the molecular formula C20H16FN5O4S and a molecular weight of 441.44 g/mol. Its IUPAC name is N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
PubChem CID135241509
Molecular FormulaC20H16FN5O4S
Molecular Weight441.44 g/mol
Exact Mass441.09
IUPAC NameN-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C20H16FN5O4S/c1-11-9-23-20(24-14-6-4-8-16(17(14)21)31(2,29)30)25-18(11)13-10-22-19-12(13)5-3-7-15(19)26(27)28/h3-10,22H,1-2H3,(H,23,24,25)
InChIKeyOMGXDIRINPOTKO-UHFFFAOYSA-N
XLogP4.13
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine (CID 135241509) is N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine is Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c([N+](=O)[O-])cccc12.
What is the InChIKey of N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is OMGXDIRINPOTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O4S/c1-11-9-23-20(24-14-6-4-8-16(17(14)21)31(2,29)30)25-18(11)13-10-22-19-12(13)5-3-7-15(19)26(27)28/h3-10,22H,1-2H3,(H,23,24,25).
What are the key properties of N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 441.44 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 135241509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).