(4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one

C21H15FN6O3 — CID 66970509

IUPAC(4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CC[C@@H](Nc2nc(-n3cnc4ccc(F)cc43)ncc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C21H15FN6O3/c22-12-5-6-16-17(9-12)27(11-24-16)21-23-10-18(28(30)31)20(26-21)25-15-7-8-19(29)14-4-2-1-3-13(14)15/h1-6,9-11,15H,7-8H2,(H,23,25,26)/t15-/m1/s1
InChIKeyDCSGMYGULUPMIM-OAHLLOKOSA-N
MW418.39 g/mol
LogP3.99
Rot. Bonds4

About (4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one

(4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 66970509) has the molecular formula C21H15FN6O3 and a molecular weight of 418.39 g/mol. Its IUPAC name is (4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID66970509
Molecular FormulaC21H15FN6O3
Molecular Weight418.39 g/mol
Exact Mass418.12
IUPAC Name(4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CC[C@@H](Nc2nc(-n3cnc4ccc(F)cc43)ncc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C21H15FN6O3/c22-12-5-6-16-17(9-12)27(11-24-16)21-23-10-18(28(30)31)20(26-21)25-15-7-8-19(29)14-4-2-1-3-13(14)15/h1-6,9-11,15H,7-8H2,(H,23,25,26)/t15-/m1/s1
InChIKeyDCSGMYGULUPMIM-OAHLLOKOSA-N
XLogP3.99
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
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 (4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one (CID 66970509) is (4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one is O=C1CC[C@@H](Nc2nc(-n3cnc4ccc(F)cc43)ncc2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of (4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is DCSGMYGULUPMIM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H15FN6O3/c22-12-5-6-16-17(9-12)27(11-24-16)21-23-10-18(28(30)31)20(26-21)25-15-7-8-19(29)14-4-2-1-3-13(14)15/h1-6,9-11,15H,7-8H2,(H,23,25,26)/t15-/m1/s1.
What are the key properties of (4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one?
(4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 418.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 66970509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).