ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate

C21H27N5O3 — CID 109310205

IUPACethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccnc(Nc3cc(C)cc(C)c3)n2)CC1
InChIInChI=1S/C21H27N5O3/c1-4-29-21(28)26-9-6-16(7-10-26)23-19(27)18-5-8-22-20(25-18)24-17-12-14(2)11-15(3)13-17/h5,8,11-13,16H,4,6-7,9-10H2,1-3H3,(H,23,27)(H,22,24,25)
InChIKeyHDJIZWUDUKGCMW-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.19
Rot. Bonds5

About ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 109310205) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID109310205
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nameethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccnc(Nc3cc(C)cc(C)c3)n2)CC1
InChIInChI=1S/C21H27N5O3/c1-4-29-21(28)26-9-6-16(7-10-26)23-19(27)18-5-8-22-20(25-18)24-17-12-14(2)11-15(3)13-17/h5,8,11-13,16H,4,6-7,9-10H2,1-3H3,(H,23,27)(H,22,24,25)
InChIKeyHDJIZWUDUKGCMW-UHFFFAOYSA-N
XLogP3.19
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-(3-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109310198
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
2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309228
ethyl 4-[[4-(4-ethylanilino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109215853
ethyl 4-[[4-(2-methoxyethylamino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109205889
ethyl 4-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 109261809
ethyl 4-[[4-(3-fluoroanilino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109215860
ethyl 4-[[4-(4-methylpiperidin-1-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109205297
ethyl 4-[[4-(dipropylamino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109215838
ethyl 4-[[5-(3,4-dimethylanilino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109194066
ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897749

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate (CID 109310205) is ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccnc(Nc3cc(C)cc(C)c3)n2)CC1.
What is the InChIKey of ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is HDJIZWUDUKGCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-4-29-21(28)26-9-6-16(7-10-26)23-19(27)18-5-8-22-20(25-18)24-17-12-14(2)11-15(3)13-17/h5,8,11-13,16H,4,6-7,9-10H2,1-3H3,(H,23,27)(H,22,24,25).
What are the key properties of ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 109310205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).