ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate

C21H27N5O3 — CID 109261894

IUPACethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cnc(Nc3ccc(C(C)C)cc3)nc2)CC1
InChIInChI=1S/C21H27N5O3/c1-4-29-21(28)26-11-9-25(10-12-26)19(27)17-13-22-20(23-14-17)24-18-7-5-16(6-8-18)15(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,22,23,24)
InChIKeyYEBSHWMBCWXBTC-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.26
Rot. Bonds5

About ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate (PubChem CID 109261894) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
PubChem CID109261894
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nameethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cnc(Nc3ccc(C(C)C)cc3)nc2)CC1
InChIInChI=1S/C21H27N5O3/c1-4-29-21(28)26-11-9-25(10-12-26)19(27)17-13-22-20(23-14-17)24-18-7-5-16(6-8-18)15(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,22,23,24)
InChIKeyYEBSHWMBCWXBTC-UHFFFAOYSA-N
XLogP3.26
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112923302
ethyl 4-[2-(2-methoxyanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109261901
1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254658
ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
CID 112956888
ethyl 4-[6-(4-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160325
ethyl 4-[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109255699
N-[4-[[5-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109254112
ethyl 4-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 109261809
ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate
CID 110316802
[2-(3,4-dimethylanilino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109254066
ethyl 4-[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 109286341
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate (CID 109261894) is ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cnc(Nc3ccc(C(C)C)cc3)nc2)CC1.
What is the InChIKey of ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is YEBSHWMBCWXBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-4-29-21(28)26-11-9-25(10-12-26)19(27)17-13-22-20(23-14-17)24-18-7-5-16(6-8-18)15(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,22,23,24).
What are the key properties of ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109261894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).