benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate

C20H25N5O3 — CID 58933693

IUPACbenzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCNc1nccc(C(=O)NCC2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C20H25N5O3/c1-21-19-22-10-7-17(24-19)18(26)23-13-15-8-11-25(12-9-15)20(27)28-14-16-5-3-2-4-6-16/h2-7,10,15H,8-9,11-14H2,1H3,(H,23,26)(H,21,22,24)
InChIKeyTWWZRMDEIOUQPY-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.30
Rot. Bonds6

About benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate

benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 58933693) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
PubChem CID58933693
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Namebenzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCNc1nccc(C(=O)NCC2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C20H25N5O3/c1-21-19-22-10-7-17(24-19)18(26)23-13-15-8-11-25(12-9-15)20(27)28-14-16-5-3-2-4-6-16/h2-7,10,15H,8-9,11-14H2,1H3,(H,23,26)(H,21,22,24)
InChIKeyTWWZRMDEIOUQPY-UHFFFAOYSA-N
XLogP2.30
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933687
benzyl 4-[[(5-hydroxypyrimidine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933592
benzyl 4-[(pyridazine-4-carbonylamino)methyl]piperidine-1-carboxylate
CID 58933452
benzyl 4-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 10132923
benzyl 4-[[[2-(cyclobutylamino)pyridine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 59074849
benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933764
benzyl 4-[[(4-phenyl-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933656
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl 4-[(1H-indole-5-carbonylamino)methyl]piperidine-1-carboxylate
CID 58933443
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
ethyl 4-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109307332

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate (CID 58933693) is benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate is CNc1nccc(C(=O)NCC2CCN(C(=O)OCc3ccccc3)CC2)n1.
What is the InChIKey of benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is TWWZRMDEIOUQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-21-19-22-10-7-17(24-19)18(26)23-13-15-8-11-25(12-9-15)20(27)28-14-16-5-3-2-4-6-16/h2-7,10,15H,8-9,11-14H2,1H3,(H,23,26)(H,21,22,24).
What are the key properties of benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate?
benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58933693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).