(2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate

C12H19N5O2 — CID 23086434

IUPAC(2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate
SMILESNCCNOC(=O)C1CCCN(c2ccncn2)C1
InChIInChI=1S/C12H19N5O2/c13-4-6-16-19-12(18)10-2-1-7-17(8-10)11-3-5-14-9-15-11/h3,5,9-10,16H,1-2,4,6-8,13H2
InChIKeyORXGPWBNAMGWEK-UHFFFAOYSA-N
MW265.32 g/mol
LogP-0.30
Rot. Bonds5

About (2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate

(2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate (PubChem CID 23086434) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is (2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate
PubChem CID23086434
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name(2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate
SMILESNCCNOC(=O)C1CCCN(c2ccncn2)C1
InChIInChI=1S/C12H19N5O2/c13-4-6-16-19-12(18)10-2-1-7-17(8-10)11-3-5-14-9-15-11/h3,5,9-10,16H,1-2,4,6-8,13H2
InChIKeyORXGPWBNAMGWEK-UHFFFAOYSA-N
XLogP-0.30
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(Pyrimidin-2-yl)piperidine-3-carboxylic acid
CID 4736951
1-[3-(3-Methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 56818824
1-[4-(Ethylamino)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72915520
1-(Pyrimidin-4-yl)piperidine-3-carboxylic acid hydrochloride
CID 177800057
2-{1-[2-(Methylamino)pyrimidin-4-YL]piperidin-4-YL}acetic acid
CID 90487992
(3R,5R)-1-pyrimidin-2-yl-5-(trifluoromethyl)piperidine-3-carboxylic acid
CID 167929432
1-(4-aminopyrimidin-2-yl)-N,N-diethylpiperidine-3-carboxamide
CID 117090231
(2-Aminoethylamino) 1-pyrimidin-4-ylpiperidine-4-carboxylate
CID 23085945
1-(2-Chloropyrimidin-4-yl)piperidine-3-carboxylic acid
CID 51052057
(R)-1-(2-Chloropyrimidin-4-YL)piperidine-3-carboxylic acid
CID 52319915
[cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate
CID 57044631
(S)-ethyl 1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate
CID 57326403

Frequently Asked Questions

What is the IUPAC name of (2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate?
The IUPAC name of (2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate (CID 23086434) is (2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate.
What is the SMILES notation for (2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate?
The canonical SMILES for (2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate is NCCNOC(=O)C1CCCN(c2ccncn2)C1.
What is the InChIKey of (2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate?
The InChIKey is ORXGPWBNAMGWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c13-4-6-16-19-12(18)10-2-1-7-17(8-10)11-3-5-14-9-15-11/h3,5,9-10,16H,1-2,4,6-8,13H2.
What are the key properties of (2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate?
(2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate has a molecular weight of 265.32 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate is sourced from PubChem (CID 23086434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).