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

C21H18FN5O4S — CID 135241505

IUPACN-(3-ethylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESCCS(=O)(=O)c1cccc(Nc2ncc(C)c(-c3c[nH]c4c([N+](=O)[O-])cccc34)n2)c1F
InChIInChI=1S/C21H18FN5O4S/c1-3-32(30,31)17-9-5-7-15(18(17)22)25-21-24-10-12(2)19(26-21)14-11-23-20-13(14)6-4-8-16(20)27(28)29/h4-11,23H,3H2,1-2H3,(H,24,25,26)
InChIKeyTYBZZMGOVABBOW-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.52
Rot. Bonds6

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

N-(3-ethylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 135241505) has the molecular formula C21H18FN5O4S and a molecular weight of 455.47 g/mol. Its IUPAC name is N-(3-ethylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-ethylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
PubChem CID135241505
Molecular FormulaC21H18FN5O4S
Molecular Weight455.47 g/mol
Exact Mass455.11
IUPAC NameN-(3-ethylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESCCS(=O)(=O)c1cccc(Nc2ncc(C)c(-c3c[nH]c4c([N+](=O)[O-])cccc34)n2)c1F
InChIInChI=1S/C21H18FN5O4S/c1-3-32(30,31)17-9-5-7-15(18(17)22)25-21-24-10-12(2)19(26-21)14-11-23-20-13(14)6-4-8-16(20)27(28)29/h4-11,23H,3H2,1-2H3,(H,24,25,26)
InChIKeyTYBZZMGOVABBOW-UHFFFAOYSA-N
XLogP4.52
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.52
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-(3-ethylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(3-ethylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine (CID 135241505) is N-(3-ethylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-ethylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3-ethylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine is CCS(=O)(=O)c1cccc(Nc2ncc(C)c(-c3c[nH]c4c([N+](=O)[O-])cccc34)n2)c1F.
What is the InChIKey of N-(3-ethylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is TYBZZMGOVABBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4S/c1-3-32(30,31)17-9-5-7-15(18(17)22)25-21-24-10-12(2)19(26-21)14-11-23-20-13(14)6-4-8-16(20)27(28)29/h4-11,23H,3H2,1-2H3,(H,24,25,26).
What are the key properties of N-(3-ethylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
N-(3-ethylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 455.47 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 135241505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).