propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H24FN5O4 — CID 58671606

IUPACpropan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2OC)c(F)c1
InChIInChI=1S/C21H24FN5O4/c1-13(2)30-21(28)27-9-7-15(8-10-27)31-20-18(29-4)19(24-12-25-20)26-17-6-5-14(23-3)11-16(17)22/h5-6,11-13,15H,7-10H2,1-2,4H3,(H,24,25,26)
InChIKeyAMIRCYBHKBXDIC-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.31
Rot. Bonds6

About propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 58671606) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID58671606
Molecular FormulaC21H24FN5O4
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Namepropan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2OC)c(F)c1
InChIInChI=1S/C21H24FN5O4/c1-13(2)30-21(28)27-9-7-15(8-10-27)31-20-18(29-4)19(24-12-25-20)26-17-6-5-14(23-3)11-16(17)22/h5-6,11-13,15H,7-10H2,1-2,4H3,(H,24,25,26)
InChIKeyAMIRCYBHKBXDIC-UHFFFAOYSA-N
XLogP4.31
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 58671606) is propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is [C-]#[N+]c1ccc(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2OC)c(F)c1.
What is the InChIKey of propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is AMIRCYBHKBXDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-13(2)30-21(28)27-9-7-15(8-10-27)31-20-18(29-4)19(24-12-25-20)26-17-6-5-14(23-3)11-16(17)22/h5-6,11-13,15H,7-10H2,1-2,4H3,(H,24,25,26).
What are the key properties of propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 429.45 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58671606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).