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

C20H26ClN5O3 — CID 87935754

IUPACpropan-2-yl 2-[6-[(6-chloro-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(Cl)ccc1Nc1ncnc(OC2CCCCN2C(=O)OC(C)C)c1C
InChIInChI=1S/C20H26ClN5O3/c1-12(2)28-20(27)26-10-6-5-7-17(26)29-19-13(3)18(22-11-23-19)25-15-8-9-16(21)24-14(15)4/h8-9,11-12,17H,5-7,10H2,1-4H3,(H,22,23,25)
InChIKeyOZQUMBXORDQGCU-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.62
Rot. Bonds5

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

propan-2-yl 2-[6-[(6-chloro-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 87935754) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is propan-2-yl 2-[6-[(6-chloro-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[6-[(6-chloro-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID87935754
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Namepropan-2-yl 2-[6-[(6-chloro-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(Cl)ccc1Nc1ncnc(OC2CCCCN2C(=O)OC(C)C)c1C
InChIInChI=1S/C20H26ClN5O3/c1-12(2)28-20(27)26-10-6-5-7-17(26)29-19-13(3)18(22-11-23-19)25-15-8-9-16(21)24-14(15)4/h8-9,11-12,17H,5-7,10H2,1-4H3,(H,22,23,25)
InChIKeyOZQUMBXORDQGCU-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
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 2-[6-[(6-chloro-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 2-[6-[(6-chloro-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 87935754) is propan-2-yl 2-[6-[(6-chloro-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-[6-[(6-chloro-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 2-[6-[(6-chloro-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1nc(Cl)ccc1Nc1ncnc(OC2CCCCN2C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 2-[6-[(6-chloro-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is OZQUMBXORDQGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-12(2)28-20(27)26-10-6-5-7-17(26)29-19-13(3)18(22-11-23-19)25-15-8-9-16(21)24-14(15)4/h8-9,11-12,17H,5-7,10H2,1-4H3,(H,22,23,25).
What are the key properties of propan-2-yl 2-[6-[(6-chloro-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 2-[6-[(6-chloro-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[6-[(6-chloro-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 87935754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).