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

C21H26N6O4 — CID 58671563

IUPACpropan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILES[C-]#[N+]c1cc(C)c(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2OC)cn1
InChIInChI=1S/C21H26N6O4/c1-13(2)30-21(28)27-8-6-15(7-9-27)31-20-18(29-5)19(24-12-25-20)26-16-11-23-17(22-4)10-14(16)3/h10-13,15H,6-9H2,1-3,5H3,(H,24,25,26)
InChIKeyCTGBTFMAYANQKW-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.87
Rot. Bonds6

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

propan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 58671563) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is propan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID58671563
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Namepropan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILES[C-]#[N+]c1cc(C)c(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2OC)cn1
InChIInChI=1S/C21H26N6O4/c1-13(2)30-21(28)27-8-6-15(7-9-27)31-20-18(29-5)19(24-12-25-20)26-16-11-23-17(22-4)10-14(16)3/h10-13,15H,6-9H2,1-3,5H3,(H,24,25,26)
InChIKeyCTGBTFMAYANQKW-UHFFFAOYSA-N
XLogP3.87
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58671606
propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11547948
propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11613117
propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11648576
propan-2-yl 4-[5-methoxy-6-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11503815
propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11497516
propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 24739636
aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium
CID 143605902
5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 87898232
propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11351390
propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 161248281
propan-2-yl 4-[6-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701216

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 58671563) is propan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is [C-]#[N+]c1cc(C)c(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2OC)cn1.
What is the InChIKey of propan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is CTGBTFMAYANQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-13(2)30-21(28)27-8-6-15(7-9-27)31-20-18(29-5)19(24-12-25-20)26-16-11-23-17(22-4)10-14(16)3/h10-13,15H,6-9H2,1-3,5H3,(H,24,25,26).
What are the key properties of propan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58671563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).