ethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride

C15H21ClN4O3 — CID 3078664

IUPACethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(c2ncc3c(n2)N(C)C(=O)C3)CC1.Cl
InChIInChI=1S/C15H20N4O3.ClH/c1-3-22-14(21)10-4-6-19(7-5-10)15-16-9-11-8-12(20)18(2)13(11)17-15;/h9-10H,3-8H2,1-2H3;1H
InChIKeyLOTLECDUCLFZLA-UHFFFAOYSA-N
MW340.81 g/mol
LogP1.20
Rot. Bonds3

About ethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride

ethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride (PubChem CID 3078664) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is ethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride
PubChem CID3078664
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC Nameethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(c2ncc3c(n2)N(C)C(=O)C3)CC1.Cl
InChIInChI=1S/C15H20N4O3.ClH/c1-3-22-14(21)10-4-6-19(7-5-10)15-16-9-11-8-12(20)18(2)13(11)17-15;/h9-10H,3-8H2,1-2H3;1H
InChIKeyLOTLECDUCLFZLA-UHFFFAOYSA-N
XLogP1.20
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride (CID 3078664) is ethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(c2ncc3c(n2)N(C)C(=O)C3)CC1.Cl.
What is the InChIKey of ethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride?
The InChIKey is LOTLECDUCLFZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3.ClH/c1-3-22-14(21)10-4-6-19(7-5-10)15-16-9-11-8-12(20)18(2)13(11)17-15;/h9-10H,3-8H2,1-2H3;1H.
What are the key properties of ethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride?
ethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride has a molecular weight of 340.81 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(7-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 3078664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).