8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride

C14H18ClN5O3 — CID 139056593

IUPAC8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CC[NH2+]CC3)nc21.[Cl-]
InChIInChI=1S/C14H17N5O3.ClH/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19;/h7-8,15H,2-6H2,1H3,(H,21,22);1H
InChIKeyLNIRRSUFRIHCQJ-UHFFFAOYSA-N
MW339.78 g/mol
LogP-4.10
Rot. Bonds3

About 8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride

8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride (PubChem CID 139056593) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is 8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride.

Molecular Properties

Compound Name8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride
PubChem CID139056593
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Name8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CC[NH2+]CC3)nc21.[Cl-]
InChIInChI=1S/C14H17N5O3.ClH/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19;/h7-8,15H,2-6H2,1H3,(H,21,22);1H
InChIKeyLNIRRSUFRIHCQJ-UHFFFAOYSA-N
XLogP-4.10
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 5-4.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride?
The IUPAC name of 8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride (CID 139056593) is 8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride.
What is the SMILES notation for 8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride?
The canonical SMILES for 8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride is CCn1cc(C(=O)O)c(=O)c2cnc(N3CC[NH2+]CC3)nc21.[Cl-].
What is the InChIKey of 8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride?
The InChIKey is LNIRRSUFRIHCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3.ClH/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19;/h7-8,15H,2-6H2,1H3,(H,21,22);1H.
What are the key properties of 8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride?
8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride has a molecular weight of 339.78 g/mol, XLogP of -4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-5-oxo-2-piperazin-4-ium-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid chloride is sourced from PubChem (CID 139056593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).