ethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate

C20H25N5O3 — CID 109310198

IUPACethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccnc(Nc3cccc(C)c3)n2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-28-20(27)25-11-8-15(9-12-25)22-18(26)17-7-10-21-19(24-17)23-16-6-4-5-14(2)13-16/h4-7,10,13,15H,3,8-9,11-12H2,1-2H3,(H,22,26)(H,21,23,24)
InChIKeyJZBPSGNWQORHQN-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.88
Rot. Bonds5

About ethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 109310198) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID109310198
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nameethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccnc(Nc3cccc(C)c3)n2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-28-20(27)25-11-8-15(9-12-25)22-18(26)17-7-10-21-19(24-17)23-16-6-4-5-14(2)13-16/h4-7,10,13,15H,3,8-9,11-12H2,1-2H3,(H,22,26)(H,21,23,24)
InChIKeyJZBPSGNWQORHQN-UHFFFAOYSA-N
XLogP2.88
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109310205
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
ethyl 4-[[4-(3-fluoroanilino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109215860
[2-(3-methylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299212
ethyl 4-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109352783
ethyl 4-[[4-(4-ethylanilino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109215853
ethyl 4-[[6-(propylcarbamoyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109093479
ethyl 4-[[5-methyl-1-(3-methylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
CID 110372841
ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109215913
N-[3-(dimethylamino)propyl]-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109301921
ethyl 4-[[6-(piperidine-1-carbonyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109095151

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate (CID 109310198) is ethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccnc(Nc3cccc(C)c3)n2)CC1.
What is the InChIKey of ethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is JZBPSGNWQORHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-28-20(27)25-11-8-15(9-12-25)22-18(26)17-7-10-21-19(24-17)23-16-6-4-5-14(2)13-16/h4-7,10,13,15H,3,8-9,11-12H2,1-2H3,(H,22,26)(H,21,23,24).
What are the key properties of ethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 109310198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).