ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate

C17H27N5O3 — CID 109310281

IUPACethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccnc(NCCC(C)C)n2)CC1
InChIInChI=1S/C17H27N5O3/c1-4-25-17(24)22-11-9-21(10-12-22)15(23)14-6-8-19-16(20-14)18-7-5-13(2)3/h6,8,13H,4-5,7,9-12H2,1-3H3,(H,18,19,20)
InChIKeyGHCMUEZZEFCVFR-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.85
Rot. Bonds6

About ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 109310281) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID109310281
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Nameethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccnc(NCCC(C)C)n2)CC1
InChIInChI=1S/C17H27N5O3/c1-4-25-17(24)22-11-9-21(10-12-22)15(23)14-6-8-19-16(20-14)18-7-5-13(2)3/h6,8,13H,4-5,7,9-12H2,1-3H3,(H,18,19,20)
InChIKeyGHCMUEZZEFCVFR-UHFFFAOYSA-N
XLogP1.85
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylbutylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302252
ethyl 4-[2-(propan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109295181
ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109297137
[2-(3-methylbutylamino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310655
ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109304473
(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
CID 109309440
ethyl 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109306352
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109299362
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
CID 109311178
ethyl 4-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883388
piperidin-1-yl-[2-(propylamino)pyrimidin-4-yl]methanone
CID 109294729
azepan-1-yl-[2-(propylamino)pyrimidin-4-yl]methanone
CID 109294810

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate (CID 109310281) is ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccnc(NCCC(C)C)n2)CC1.
What is the InChIKey of ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is GHCMUEZZEFCVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-4-25-17(24)22-11-9-21(10-12-22)15(23)14-6-8-19-16(20-14)18-7-5-13(2)3/h6,8,13H,4-5,7,9-12H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 349.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109310281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).