ethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate

C20H19N5O4 — CID 118653307

IUPACethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3nccc(CC)n3)n2)n1
InChIInChI=1S/C20H19N5O4/c1-4-13-6-8-21-17(23-13)15-10-12(19(26)28-3)11-16(24-15)18-22-9-7-14(25-18)20(27)29-5-2/h6-11H,4-5H2,1-3H3
InChIKeyNIBIEIXFBKVILV-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.52
Rot. Bonds6

About ethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate

ethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate (PubChem CID 118653307) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is ethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate
PubChem CID118653307
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Nameethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3nccc(CC)n3)n2)n1
InChIInChI=1S/C20H19N5O4/c1-4-13-6-8-21-17(23-13)15-10-12(19(26)28-3)11-16(24-15)18-22-9-7-14(25-18)20(27)29-5-2/h6-11H,4-5H2,1-3H3
InChIKeyNIBIEIXFBKVILV-UHFFFAOYSA-N
XLogP2.52
TPSA117.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate (CID 118653307) is ethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate is CCOC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3nccc(CC)n3)n2)n1.
What is the InChIKey of ethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate?
The InChIKey is NIBIEIXFBKVILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-4-13-6-8-21-17(23-13)15-10-12(19(26)28-3)11-16(24-15)18-22-9-7-14(25-18)20(27)29-5-2/h6-11H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate?
ethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-ethylpyrimidin-2-yl)-4-methoxycarbonyl-2-pyridinyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 118653307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).