ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate

C19H21Cl2N5O5 — CID 136882541

IUPACethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(C=NN1CCCN2CCCN=C21)=C(O)c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2N5O5/c1-2-31-18(28)13(11-23-25-8-4-7-24-6-3-5-22-19(24)25)17(27)12-9-16(26(29)30)15(21)10-14(12)20/h9-11,27H,2-8H2,1H3
InChIKeyMDLKNQXIHHAVJU-UHFFFAOYSA-N
MW470.31 g/mol
LogP3.49
Rot. Bonds6

About ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate

ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate (PubChem CID 136882541) has the molecular formula C19H21Cl2N5O5 and a molecular weight of 470.31 g/mol. Its IUPAC name is ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate
PubChem CID136882541
Molecular FormulaC19H21Cl2N5O5
Molecular Weight470.31 g/mol
Exact Mass469.09
IUPAC Nameethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(C=NN1CCCN2CCCN=C21)=C(O)c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2N5O5/c1-2-31-18(28)13(11-23-25-8-4-7-24-6-3-5-22-19(24)25)17(27)12-9-16(26(29)30)15(21)10-14(12)20/h9-11,27H,2-8H2,1H3
InChIKeyMDLKNQXIHHAVJU-UHFFFAOYSA-N
XLogP3.49
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate with MolForge

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Related Compounds

diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate
CID 135538558
ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135802217
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 171370185
ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate
CID 159851693
ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 137126504
ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate
CID 88680250
ethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate
CID 67878615
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate
CID 173284746
ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate
CID 135404771
ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate
CID 19990414
ethyl 3-(2-chlorophenyl)-2-(cyclohexyliminomethyl)-3-hydroxyprop-2-enoate
CID 136914906
ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate (CID 136882541) is ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate is CCOC(=O)C(C=NN1CCCN2CCCN=C21)=C(O)c1cc([N+](=O)[O-])c(Cl)cc1Cl.
What is the InChIKey of ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate?
The InChIKey is MDLKNQXIHHAVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O5/c1-2-31-18(28)13(11-23-25-8-4-7-24-6-3-5-22-19(24)25)17(27)12-9-16(26(29)30)15(21)10-14(12)20/h9-11,27H,2-8H2,1H3.
What are the key properties of ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate?
ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate has a molecular weight of 470.31 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 136882541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).