ethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate

C18H23N5O4 — CID 12917682

IUPACethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn(CC)c2nc(N3CCN(C(C)=O)CC3)ncc2c1=O
InChIInChI=1S/C18H23N5O4/c1-4-21-11-14(17(26)27-5-2)15(25)13-10-19-18(20-16(13)21)23-8-6-22(7-9-23)12(3)24/h10-11H,4-9H2,1-3H3
InChIKeyGEDDAQGDMDKEMO-UHFFFAOYSA-N
MW373.41 g/mol
LogP0.66
Rot. Bonds4

About ethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 12917682) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is ethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID12917682
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Nameethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn(CC)c2nc(N3CCN(C(C)=O)CC3)ncc2c1=O
InChIInChI=1S/C18H23N5O4/c1-4-21-11-14(17(26)27-5-2)15(25)13-10-19-18(20-16(13)21)23-8-6-22(7-9-23)12(3)24/h10-11H,4-9H2,1-3H3
InChIKeyGEDDAQGDMDKEMO-UHFFFAOYSA-N
XLogP0.66
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate (CID 12917682) is ethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cn(CC)c2nc(N3CCN(C(C)=O)CC3)ncc2c1=O.
What is the InChIKey of ethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is GEDDAQGDMDKEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-4-21-11-14(17(26)27-5-2)15(25)13-10-19-18(20-16(13)21)23-8-6-22(7-9-23)12(3)24/h10-11H,4-9H2,1-3H3.
What are the key properties of ethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetylpiperazin-1-yl)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 12917682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).