ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C21H27N5O3 — CID 109352740

IUPACethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(C(=O)Nc3c(C)cccc3C)ncn2)CC1
InChIInChI=1S/C21H27N5O3/c1-4-29-21(28)26-10-8-16(9-11-26)24-18-12-17(22-13-23-18)20(27)25-19-14(2)6-5-7-15(19)3/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,25,27)(H,22,23,24)
InChIKeyZVCNZKKDIATFER-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.38
Rot. Bonds5

About ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 109352740) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID109352740
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nameethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(C(=O)Nc3c(C)cccc3C)ncn2)CC1
InChIInChI=1S/C21H27N5O3/c1-4-29-21(28)26-10-8-16(9-11-26)24-18-12-17(22-13-23-18)20(27)25-19-14(2)6-5-7-15(19)3/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,25,27)(H,22,23,24)
InChIKeyZVCNZKKDIATFER-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[6-[(3-fluorophenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 109352750
ethyl 4-[[6-[(3-methoxyphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 109352748
ethyl 4-[[6-(propan-2-ylcarbamoyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 109338885
ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109194103
ethyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112856231
ethyl 4-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112862849
ethyl 6-[(1-acetylpiperidin-4-yl)amino]pyrimidine-4-carboxylate
CID 130405890
ethyl 4-[(6-propylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 61241296
ethyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 61241126
ethyl 4-[(6-cyclobutylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 126849522
ethyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109352758
6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
CID 109351751

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 109352740) is ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cc(C(=O)Nc3c(C)cccc3C)ncn2)CC1.
What is the InChIKey of ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is ZVCNZKKDIATFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-4-29-21(28)26-10-8-16(9-11-26)24-18-12-17(22-13-23-18)20(27)25-19-14(2)6-5-7-15(19)3/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,25,27)(H,22,23,24).
What are the key properties of ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 109352740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).