methyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate

C21H19N7O3 — CID 45484830

IUPACmethyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate
SMILESCCNC(=O)Nc1cn2c(-c3nccc(C(=O)OC)n3)cc(-c3cccnc3)cc2n1
InChIInChI=1S/C21H19N7O3/c1-3-23-21(30)27-17-12-28-16(19-24-8-6-15(25-19)20(29)31-2)9-14(10-18(28)26-17)13-5-4-7-22-11-13/h4-12H,3H2,1-2H3,(H2,23,27,30)
InChIKeyLPYHBQXASYFYSZ-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.78
Rot. Bonds5

About methyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate

methyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate (PubChem CID 45484830) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is methyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate
PubChem CID45484830
Molecular FormulaC21H19N7O3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC Namemethyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate
SMILESCCNC(=O)Nc1cn2c(-c3nccc(C(=O)OC)n3)cc(-c3cccnc3)cc2n1
InChIInChI=1S/C21H19N7O3/c1-3-23-21(30)27-17-12-28-16(19-24-8-6-15(25-19)20(29)31-2)9-14(10-18(28)26-17)13-5-4-7-22-11-13/h4-12H,3H2,1-2H3,(H2,23,27,30)
InChIKeyLPYHBQXASYFYSZ-UHFFFAOYSA-N
XLogP2.78
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate (CID 45484830) is methyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate is CCNC(=O)Nc1cn2c(-c3nccc(C(=O)OC)n3)cc(-c3cccnc3)cc2n1.
What is the InChIKey of methyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate?
The InChIKey is LPYHBQXASYFYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3/c1-3-23-21(30)27-17-12-28-16(19-24-8-6-15(25-19)20(29)31-2)9-14(10-18(28)26-17)13-5-4-7-22-11-13/h4-12H,3H2,1-2H3,(H2,23,27,30).
What are the key properties of methyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate?
methyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(ethylcarbamoylamino)-7-pyridin-3-ylimidazo[1,2-a]pyridin-5-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 45484830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).