ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate

C17H27N5O3 — CID 109321235

IUPACethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(C)nc(NC(C)CC)n2)CC1
InChIInChI=1S/C17H27N5O3/c1-5-12(3)18-16-19-13(4)11-14(20-16)15(23)21-7-9-22(10-8-21)17(24)25-6-2/h11-12H,5-10H2,1-4H3,(H,18,19,20)
InChIKeyHOSLPEQMTIMTHE-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.91
Rot. Bonds5

About ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 109321235) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID109321235
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Nameethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(C)nc(NC(C)CC)n2)CC1
InChIInChI=1S/C17H27N5O3/c1-5-12(3)18-16-19-13(4)11-14(20-16)15(23)21-7-9-22(10-8-21)17(24)25-6-2/h11-12H,5-10H2,1-4H3,(H,18,19,20)
InChIKeyHOSLPEQMTIMTHE-UHFFFAOYSA-N
XLogP1.91
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone
CID 109321261
4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109321194
ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109297137
ethyl 4-[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109318922
[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109321239
ethyl 4-[2-(2-methoxyethylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109323537
ethyl 4-[4-(butan-2-ylamino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109203480
ethyl 4-[2-(propan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109295181
2-(butan-2-ylamino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319063
(4-ethylpiperazin-1-yl)-[6-methyl-2-(3-methylbutylamino)pyrimidin-4-yl]methanone
CID 109326189
(4-methylpiperazin-1-yl)-[6-methyl-2-(propylamino)pyrimidin-4-yl]methanone
CID 109318879
ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109331939

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate (CID 109321235) is ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(C)nc(NC(C)CC)n2)CC1.
What is the InChIKey of ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is HOSLPEQMTIMTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-5-12(3)18-16-19-13(4)11-14(20-16)15(23)21-7-9-22(10-8-21)17(24)25-6-2/h11-12H,5-10H2,1-4H3,(H,18,19,20).
What are the key properties of ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 349.44 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109321235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).