ethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate

C19H18N6O3 — CID 56614968

IUPACethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate
SMILESCCOC(=O)c1c(N(C)c2cnc(C)nc2N)c(C#N)c(=O)n2ccccc12
InChIInChI=1S/C19H18N6O3/c1-4-28-19(27)15-13-7-5-6-8-25(13)18(26)12(9-20)16(15)24(3)14-10-22-11(2)23-17(14)21/h5-8,10H,4H2,1-3H3,(H2,21,22,23)
InChIKeyTYGLUXFEHNVSRR-UHFFFAOYSA-N
MW378.39 g/mol
LogP1.80
Rot. Bonds4

About ethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate

ethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate (PubChem CID 56614968) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is ethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate
PubChem CID56614968
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Nameethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate
SMILESCCOC(=O)c1c(N(C)c2cnc(C)nc2N)c(C#N)c(=O)n2ccccc12
InChIInChI=1S/C19H18N6O3/c1-4-28-19(27)15-13-7-5-6-8-25(13)18(26)12(9-20)16(15)24(3)14-10-22-11(2)23-17(14)21/h5-8,10H,4H2,1-3H3,(H2,21,22,23)
InChIKeyTYGLUXFEHNVSRR-UHFFFAOYSA-N
XLogP1.80
TPSA126.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate with MolForge

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Related Compounds

ethyl 3-cyano-2-[methyl-(6-methylpyrazin-2-yl)amino]-4-oxoquinolizine-1-carboxylate
CID 56623522
ethyl 3-cyano-4-oxo-2-(pyridin-2-ylmethylamino)quinolizine-1-carboxylate
CID 14852386
ethyl 3-cyano-2-(2-methylprop-2-enylsulfanyl)-4-oxoquinolizine-1-carboxylate
CID 19843302
ethyl 3-cyano-2-[(1,2-diethylpyrazolidin-4-yl)amino]-4-oxoquinolizine-1-carboxylate
CID 14551503
ethyl 3-cyano-2-(1H-imidazol-2-ylmethylamino)-4-oxoquinolizine-1-carboxylate
CID 14852403
ethyl 3-cyano-4-oxo-2-(1-thiophen-2-ylethylamino)quinolizine-1-carboxylate
CID 23046122
ethyl 3-cyano-2-ethylindolizine-1-carboxylate
CID 86231080
2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
CID 19843299
butan-2-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
CID 15055682
ethyl 10-methyl-6-oxobenzo[a]quinolizine-7-carboxylate
CID 142738035
ethyl 1-amino-4-cyanothieno[2,3-b]indolizine-2-carboxylate
CID 10016778
ethyl 2-hydroxy-3-(4-methoxyphenyl)-4-oxoquinolizine-1-carboxylate
CID 102058257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate?
The IUPAC name of ethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate (CID 56614968) is ethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate.
What is the SMILES notation for ethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate?
The canonical SMILES for ethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate is CCOC(=O)c1c(N(C)c2cnc(C)nc2N)c(C#N)c(=O)n2ccccc12.
What is the InChIKey of ethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate?
The InChIKey is TYGLUXFEHNVSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-4-28-19(27)15-13-7-5-6-8-25(13)18(26)12(9-20)16(15)24(3)14-10-22-11(2)23-17(14)21/h5-8,10H,4H2,1-3H3,(H2,21,22,23).
What are the key properties of ethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate?
ethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate has a molecular weight of 378.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-2-methylpyrimidin-5-yl)-methylamino]-3-cyano-4-oxoquinolizine-1-carboxylate is sourced from PubChem (CID 56614968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).