2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine

C19H15FN4O3 — CID 140528224

IUPAC2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine
SMILESNc1nc([C@@H]2CCOc3ccc(F)cc32)nc(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H15FN4O3/c20-12-6-7-15-14(10-12)13(8-9-27-15)19-22-16(11-4-2-1-3-5-11)17(24(25)26)18(21)23-19/h1-7,10,13H,8-9H2,(H2,21,22,23)/t13-/m1/s1
InChIKeyAEUROCGDVSNAGM-CYBMUJFWSA-N
MW366.35 g/mol
LogP3.69
Rot. Bonds3

About 2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine

2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine (PubChem CID 140528224) has the molecular formula C19H15FN4O3 and a molecular weight of 366.35 g/mol. Its IUPAC name is 2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine
PubChem CID140528224
Molecular FormulaC19H15FN4O3
Molecular Weight366.35 g/mol
Exact Mass366.11
IUPAC Name2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine
SMILESNc1nc([C@@H]2CCOc3ccc(F)cc32)nc(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H15FN4O3/c20-12-6-7-15-14(10-12)13(8-9-27-15)19-22-16(11-4-2-1-3-5-11)17(24(25)26)18(21)23-19/h1-7,10,13H,8-9H2,(H2,21,22,23)/t13-/m1/s1
InChIKeyAEUROCGDVSNAGM-CYBMUJFWSA-N
XLogP3.69
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine?
The IUPAC name of 2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine (CID 140528224) is 2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine.
What is the SMILES notation for 2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine?
The canonical SMILES for 2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine is Nc1nc([C@@H]2CCOc3ccc(F)cc32)nc(-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine?
The InChIKey is AEUROCGDVSNAGM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H15FN4O3/c20-12-6-7-15-14(10-12)13(8-9-27-15)19-22-16(11-4-2-1-3-5-11)17(24(25)26)18(21)23-19/h1-7,10,13H,8-9H2,(H2,21,22,23)/t13-/m1/s1.
What are the key properties of 2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine?
2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine has a molecular weight of 366.35 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitro-6-phenylpyrimidin-4-amine is sourced from PubChem (CID 140528224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).