ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate

C21H27N5O4 — CID 176858297

IUPACethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)NC)c(Nc3ccccc3OC)n2)CC1
InChIInChI=1S/C21H27N5O4/c1-4-30-20(28)14-9-11-26(12-10-14)21-23-13-15(19(27)22-2)18(25-21)24-16-7-5-6-8-17(16)29-3/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyWYUIPTIKVPRDFZ-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.37
Rot. Bonds7

About ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 176858297) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID176858297
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Nameethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)NC)c(Nc3ccccc3OC)n2)CC1
InChIInChI=1S/C21H27N5O4/c1-4-30-20(28)14-9-11-26(12-10-14)21-23-13-15(19(27)22-2)18(25-21)24-16-7-5-6-8-17(16)29-3/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyWYUIPTIKVPRDFZ-UHFFFAOYSA-N
XLogP2.37
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate
CID 176858411
ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 53143945
2-chloro-4-(2-methoxyanilino)-N-methylpyrimidine-5-carboxamide
CID 170754075
4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 44536053
ethane;ethyl 1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylate
CID 143917578
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
N-(2-methoxyphenyl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 66504208
ethyl 1-[5-amino-6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142183
N-(cyclopropylmethyl)-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide
CID 134798498
ethyl 1-[4-(dimethylamino)pyrimidin-2-yl]piperidine-4-carboxylate
CID 133365954
1-[5-amino-6-(2-methoxyanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19148218
5-fluoro-N-(2-methoxyphenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 786847

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate (CID 176858297) is ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(C(=O)NC)c(Nc3ccccc3OC)n2)CC1.
What is the InChIKey of ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is WYUIPTIKVPRDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-4-30-20(28)14-9-11-26(12-10-14)21-23-13-15(19(27)22-2)18(25-21)24-16-7-5-6-8-17(16)29-3/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,27)(H,23,24,25).
What are the key properties of ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 176858297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).