ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate

C18H27N7O2 — CID 19142180

IUPACethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(NCCCn3ccnc3)c2N)CC1
InChIInChI=1S/C18H27N7O2/c1-2-27-18(26)14-4-9-25(10-5-14)17-15(19)16(22-12-23-17)21-6-3-8-24-11-7-20-13-24/h7,11-14H,2-6,8-10,19H2,1H3,(H,21,22,23)
InChIKeyATOWJIIAEGPFMI-UHFFFAOYSA-N
MW373.46 g/mol
LogP1.54
Rot. Bonds8

About ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 19142180) has the molecular formula C18H27N7O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID19142180
Molecular FormulaC18H27N7O2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Nameethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(NCCCn3ccnc3)c2N)CC1
InChIInChI=1S/C18H27N7O2/c1-2-27-18(26)14-4-9-25(10-5-14)17-15(19)16(22-12-23-17)21-6-3-8-24-11-7-20-13-24/h7,11-14H,2-6,8-10,19H2,1H3,(H,21,22,23)
InChIKeyATOWJIIAEGPFMI-UHFFFAOYSA-N
XLogP1.54
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(dimethylamino)pyrimidin-5-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
CID 53165527
1-[4-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 53165547
N-(2-methoxyethyl)-1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 53165617
1-(6-(1H-imidazol-1-yl)pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 71778750
Methyl 1-[5-fluoro-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 168823421
1-[5-Fluoro-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 168823461
1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
CID 56912531
1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
CID 56912571
1-[4-(dimethylamino)pyrimidin-5-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 53165594
N-propyl-5-[1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazol-2-yl]pyrimidin-2-amine
CID 56866702
Ethyl 1-(2-propan-2-ylpyrimidin-5-yl)piperidine-4-carboxylate
CID 57617612
Ethyl 1-(5-aminopyrimidin-2-yl)piperidine-4-carboxylate
CID 58869911

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate (CID 19142180) is ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(NCCCn3ccnc3)c2N)CC1.
What is the InChIKey of ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is ATOWJIIAEGPFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2/c1-2-27-18(26)14-4-9-25(10-5-14)17-15(19)16(22-12-23-17)21-6-3-8-24-11-7-20-13-24/h7,11-14H,2-6,8-10,19H2,1H3,(H,21,22,23).
What are the key properties of ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 373.46 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-6-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 19142180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).