propan-2-yl 4-[6-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C20H26ClN5O3 — CID 11464274

IUPACpropan-2-yl 4-[6-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1cc(Cl)ncc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C20H26ClN5O3/c1-12(2)28-20(27)26-7-5-15(6-8-26)29-19-14(4)18(23-11-24-19)25-16-10-22-17(21)9-13(16)3/h9-12,15H,5-8H2,1-4H3,(H,23,24,25)
InChIKeyZLAWJAASCHLJCK-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.27
Rot. Bonds5

About propan-2-yl 4-[6-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11464274) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is propan-2-yl 4-[6-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11464274
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Namepropan-2-yl 4-[6-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1cc(Cl)ncc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C20H26ClN5O3/c1-12(2)28-20(27)26-7-5-15(6-8-26)29-19-14(4)18(23-11-24-19)25-16-10-22-17(21)9-13(16)3/h9-12,15H,5-8H2,1-4H3,(H,23,24,25)
InChIKeyZLAWJAASCHLJCK-UHFFFAOYSA-N
XLogP4.27
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11464274) is propan-2-yl 4-[6-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1cc(Cl)ncc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C.
What is the InChIKey of propan-2-yl 4-[6-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is ZLAWJAASCHLJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-12(2)28-20(27)26-7-5-15(6-8-26)29-19-14(4)18(23-11-24-19)25-16-10-22-17(21)9-13(16)3/h9-12,15H,5-8H2,1-4H3,(H,23,24,25).
What are the key properties of propan-2-yl 4-[6-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 4.27, 5 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-[(6-chloro-4-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11464274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).