tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate

C20H27N5O3 — CID 59576852

IUPACtert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate
SMILESCn1c(NC2CCCN(C(=O)OC(C)(C)C)C2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C20H27N5O3/c1-20(2,3)28-19(27)25-11-5-6-15(13-25)22-18-23-16(12-17(26)24(18)4)14-7-9-21-10-8-14/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,22,23)
InChIKeyDGKJYDCLNBCIAG-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate

tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate (PubChem CID 59576852) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate
PubChem CID59576852
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Nametert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate
SMILESCn1c(NC2CCCN(C(=O)OC(C)(C)C)C2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C20H27N5O3/c1-20(2,3)28-19(27)25-11-5-6-15(13-25)22-18-23-16(12-17(26)24(18)4)14-7-9-21-10-8-14/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,22,23)
InChIKeyDGKJYDCLNBCIAG-UHFFFAOYSA-N
XLogP2.65
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 71128982
tert-butyl (3R)-3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 59576928
tert-butyl (3S,4R)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 59576897
tert-butyl 4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazine-1-carboxylate
CID 143560928
tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 59576772
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 4-(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate
CID 136881552
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 177305921

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate (CID 59576852) is tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate is Cn1c(NC2CCCN(C(=O)OC(C)(C)C)C2)nc(-c2ccncc2)cc1=O.
What is the InChIKey of tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate?
The InChIKey is DGKJYDCLNBCIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-20(2,3)28-19(27)25-11-5-6-15(13-25)22-18-23-16(12-17(26)24(18)4)14-7-9-21-10-8-14/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate?
tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 59576852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).