ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate

C21H27N5O3 — CID 109327101

IUPACethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C)nc(NCc3ccccc3)n2)CC1
InChIInChI=1S/C21H27N5O3/c1-3-29-21(28)26-11-9-17(10-12-26)24-19(27)18-13-15(2)23-20(25-18)22-14-16-7-5-4-6-8-16/h4-8,13,17H,3,9-12,14H2,1-2H3,(H,24,27)(H,22,23,25)
InChIKeyMRMNMNSMJQUZMG-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.75
Rot. Bonds6

About ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 109327101) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID109327101
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nameethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C)nc(NCc3ccccc3)n2)CC1
InChIInChI=1S/C21H27N5O3/c1-3-29-21(28)26-11-9-17(10-12-26)24-19(27)18-13-15(2)23-20(25-18)22-14-16-7-5-4-6-8-16/h4-8,13,17H,3,9-12,14H2,1-2H3,(H,24,27)(H,22,23,25)
InChIKeyMRMNMNSMJQUZMG-UHFFFAOYSA-N
XLogP2.75
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109320089
ethyl 4-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112920180
ethyl 4-[[4-methyl-6-(pyridin-4-ylmethylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109330240
ethyl 4-[[2-methyl-6-(N-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109373030
N-cyclopentyl-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109322113
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[(6-phenylpyridazine-3-carbonyl)amino]piperidine-1-carboxylate
CID 113200571
N-cyclohexyl-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109322833
N-cycloheptyl-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109332449
ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109331939
ethyl 4-[[4-(cyclopropylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109295773
ethyl 4-[(4-anilinopyridine-2-carbonyl)amino]piperidine-1-carboxylate
CID 109215840

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate (CID 109327101) is ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc(C)nc(NCc3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is MRMNMNSMJQUZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-3-29-21(28)26-11-9-17(10-12-26)24-19(27)18-13-15(2)23-20(25-18)22-14-16-7-5-4-6-8-16/h4-8,13,17H,3,9-12,14H2,1-2H3,(H,24,27)(H,22,23,25).
What are the key properties of ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 109327101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).