diethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate

C17H19N3O5 — CID 15320945

IUPACdiethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1c(C)nc2ccccn2c1=O)C(=O)OCC
InChIInChI=1S/C17H19N3O5/c1-4-24-16(22)12(17(23)25-5-2)10-18-14-11(3)19-13-8-6-7-9-20(13)15(14)21/h6-10,18H,4-5H2,1-3H3
InChIKeyABMAKSMTVQUTCJ-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.42
Rot. Bonds6

About diethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate

diethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate (PubChem CID 15320945) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is diethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate
PubChem CID15320945
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Namediethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1c(C)nc2ccccn2c1=O)C(=O)OCC
InChIInChI=1S/C17H19N3O5/c1-4-24-16(22)12(17(23)25-5-2)10-18-14-11(3)19-13-8-6-7-9-20(13)15(14)21/h6-10,18H,4-5H2,1-3H3
InChIKeyABMAKSMTVQUTCJ-UHFFFAOYSA-N
XLogP1.42
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoacetate
CID 75480680
ethyl 2-methylimidazo[1,2-a]pyridine-3-carboxylate;hydrochloride
CID 52988808
diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate
CID 12913361
ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate
CID 86059330
diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
CID 617775
ethane;ethyl (E)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 91168931
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
ethyl 2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylamino)acetate
CID 110471107
N-ethyl-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 789702
ethyl (Z)-3-(2-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate
CID 54600285
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate
CID 12529566

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate (CID 15320945) is diethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1c(C)nc2ccccn2c1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate?
The InChIKey is ABMAKSMTVQUTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-4-24-16(22)12(17(23)25-5-2)10-18-14-11(3)19-13-8-6-7-9-20(13)15(14)21/h6-10,18H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate?
diethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate has a molecular weight of 345.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 15320945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).