ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate

C16H27N5O3 — CID 112911739

IUPACethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C)cc(NCCCOC)n2)CC1
InChIInChI=1S/C16H27N5O3/c1-4-24-16(22)21-9-7-20(8-10-21)15-18-13(2)12-14(19-15)17-6-5-11-23-3/h12H,4-11H2,1-3H3,(H,17,18,19)
InChIKeyGHRQRVORQINKLE-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.51
Rot. Bonds7

About ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 112911739) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID112911739
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Nameethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C)cc(NCCCOC)n2)CC1
InChIInChI=1S/C16H27N5O3/c1-4-24-16(22)21-9-7-20(8-10-21)15-18-13(2)12-14(19-15)17-6-5-11-23-3/h12H,4-11H2,1-3H3,(H,17,18,19)
InChIKeyGHRQRVORQINKLE-UHFFFAOYSA-N
XLogP1.51
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109365034
ethyl 4-[4-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112919741
N-(3-methoxypropyl)-6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112911741
N-(2-methoxyethyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910154
1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 18566443
2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194614
ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 112923376
ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112875252
ethyl 4-[2-(2-methoxyethylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109323537
ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112945459
1-[4-[4-methyl-6-(prop-2-enylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112907704
1-[4-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914983

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate (CID 112911739) is ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(C)cc(NCCCOC)n2)CC1.
What is the InChIKey of ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is GHRQRVORQINKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-4-24-16(22)21-9-7-20(8-10-21)15-18-13(2)12-14(19-15)17-6-5-11-23-3/h12H,4-11H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112911739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).