ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate

C17H29N5O2 — CID 112875252

IUPACethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCCCCNc1cc(N2CCN(C(=O)OCC)CC2)nc(C)n1
InChIInChI=1S/C17H29N5O2/c1-4-6-7-8-18-15-13-16(20-14(3)19-15)21-9-11-22(12-10-21)17(23)24-5-2/h13H,4-12H2,1-3H3,(H,18,19,20)
InChIKeyLEHAPLQAJORUEF-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.67
Rot. Bonds7

About ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112875252) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112875252
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Nameethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCCCCNc1cc(N2CCN(C(=O)OCC)CC2)nc(C)n1
InChIInChI=1S/C17H29N5O2/c1-4-6-7-8-18-15-13-16(20-14(3)19-15)21-9-11-22(12-10-21)17(23)24-5-2/h13H,4-12H2,1-3H3,(H,18,19,20)
InChIKeyLEHAPLQAJORUEF-UHFFFAOYSA-N
XLogP2.67
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112870224
ethyl 4-[6-(butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112855122
1-[4-[2-methyl-6-(propylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 80767201
ethyl 4-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112870858
N-butyl-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112867837
ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109361602
ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112940126
ethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112875319
ethyl 4-[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109365034
[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122351757
ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352795
ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 112911739

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate (CID 112875252) is ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate is CCCCCNc1cc(N2CCN(C(=O)OCC)CC2)nc(C)n1.
What is the InChIKey of ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is LEHAPLQAJORUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-4-6-7-8-18-15-13-16(20-14(3)19-15)21-9-11-22(12-10-21)17(23)24-5-2/h13H,4-12H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112875252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).