ethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate

C15H15ClN6O2 — CID 127266751

IUPACethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCNc2ncnc3nc(Cl)ccc23)cn1
InChIInChI=1S/C15H15ClN6O2/c1-2-24-15(23)11-7-22(9-20-11)6-5-17-13-10-3-4-12(16)21-14(10)19-8-18-13/h3-4,7-9H,2,5-6H2,1H3,(H,17,18,19,21)
InChIKeyANHZVLDQGTVIBR-UHFFFAOYSA-N
MW346.78 g/mol
LogP2.16
Rot. Bonds6

About ethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate

ethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate (PubChem CID 127266751) has the molecular formula C15H15ClN6O2 and a molecular weight of 346.78 g/mol. Its IUPAC name is ethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate
PubChem CID127266751
Molecular FormulaC15H15ClN6O2
Molecular Weight346.78 g/mol
Exact Mass346.09
IUPAC Nameethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCNc2ncnc3nc(Cl)ccc23)cn1
InChIInChI=1S/C15H15ClN6O2/c1-2-24-15(23)11-7-22(9-20-11)6-5-17-13-10-3-4-12(16)21-14(10)19-8-18-13/h3-4,7-9H,2,5-6H2,1H3,(H,17,18,19,21)
InChIKeyANHZVLDQGTVIBR-UHFFFAOYSA-N
XLogP2.16
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.78
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate (CID 127266751) is ethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate is CCOC(=O)c1cn(CCNc2ncnc3nc(Cl)ccc23)cn1.
What is the InChIKey of ethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate?
The InChIKey is ANHZVLDQGTVIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O2/c1-2-24-15(23)11-7-22(9-20-11)6-5-17-13-10-3-4-12(16)21-14(10)19-8-18-13/h3-4,7-9H,2,5-6H2,1H3,(H,17,18,19,21).
What are the key properties of ethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate?
ethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate has a molecular weight of 346.78 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(7-chloropyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 127266751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).