methyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate

C13H13N3O3 — CID 84818373

IUPACmethyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCNc1nc2ccccn2c(=O)c1/C=C/C(=O)OC
InChIInChI=1S/C13H13N3O3/c1-14-12-9(6-7-11(17)19-2)13(18)16-8-4-3-5-10(16)15-12/h3-8,14H,1-2H3/b7-6+
InChIKeyNDTFKWDCQXLISY-VOTSOKGWSA-N
MW259.27 g/mol
LogP0.92
Rot. Bonds3

About methyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate

methyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate (PubChem CID 84818373) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is methyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
PubChem CID84818373
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Namemethyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCNc1nc2ccccn2c(=O)c1/C=C/C(=O)OC
InChIInChI=1S/C13H13N3O3/c1-14-12-9(6-7-11(17)19-2)13(18)16-8-4-3-5-10(16)15-12/h3-8,14H,1-2H3/b7-6+
InChIKeyNDTFKWDCQXLISY-VOTSOKGWSA-N
XLogP0.92
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-ethyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxylate
CID 649167
Methyl 1-allyl-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 651529
Ethyl 1-ethyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 706420
Ethyl 2-imino-10-methyl-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 706445
Ethyl 6-imino-11-methyl-2-oxo-7-(prop-2-en-1-yl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 659983
methyl 2-imino-1-isopropyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate
CID 2937218
Methyl 6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 660081
Ethyl 2-imino-1,10-dimethyl-5-oxo-1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyr imidine-3-carboxylate
CID 660838
Methyl 1-ethyl-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 706418
Methyl 2-imino-10-methyl-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxylate
CID 706441
ethyl 2-imino-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CID 706443
Ethyl 6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2770968

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate (CID 84818373) is methyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is CNc1nc2ccccn2c(=O)c1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The InChIKey is NDTFKWDCQXLISY-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-14-12-9(6-7-11(17)19-2)13(18)16-8-4-3-5-10(16)15-12/h3-8,14H,1-2H3/b7-6+.
What are the key properties of methyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
methyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate has a molecular weight of 259.27 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is sourced from PubChem (CID 84818373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).