methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate

C24H20FN5O5 — CID 118618290

IUPACmethyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1cn(C2CC2)c2ccccc12
InChIInChI=1S/C24H20FN5O5/c1-34-21-9-17(25)20(30(32)33)10-18(21)27-24-26-11-15(23(31)35-2)22(28-24)16-12-29(13-7-8-13)19-6-4-3-5-14(16)19/h3-6,9-13H,7-8H2,1-2H3,(H,26,27,28)
InChIKeyAPLDBKPCBOAJHS-UHFFFAOYSA-N
MW477.45 g/mol
LogP5.02
Rot. Bonds7

About methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate

methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate (PubChem CID 118618290) has the molecular formula C24H20FN5O5 and a molecular weight of 477.45 g/mol. Its IUPAC name is methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate
PubChem CID118618290
Molecular FormulaC24H20FN5O5
Molecular Weight477.45 g/mol
Exact Mass477.14
IUPAC Namemethyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1cn(C2CC2)c2ccccc12
InChIInChI=1S/C24H20FN5O5/c1-34-21-9-17(25)20(30(32)33)10-18(21)27-24-26-11-15(23(31)35-2)22(28-24)16-12-29(13-7-8-13)19-6-4-3-5-14(16)19/h3-6,9-13H,7-8H2,1-2H3,(H,26,27,28)
InChIKeyAPLDBKPCBOAJHS-UHFFFAOYSA-N
XLogP5.02
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate (CID 118618290) is methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate is COC(=O)c1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1cn(C2CC2)c2ccccc12.
What is the InChIKey of methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate?
The InChIKey is APLDBKPCBOAJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O5/c1-34-21-9-17(25)20(30(32)33)10-18(21)27-24-26-11-15(23(31)35-2)22(28-24)16-12-29(13-7-8-13)19-6-4-3-5-14(16)19/h3-6,9-13H,7-8H2,1-2H3,(H,26,27,28).
What are the key properties of methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate?
methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate has a molecular weight of 477.45 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate is sourced from PubChem (CID 118618290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).