ethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate

C17H18ClN5O4 — CID 135604791

IUPACethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate
SMILESCCOC(=O)/C=C\Nc1c(/N=N/c2ccc(Cl)cc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H18ClN5O4/c1-4-27-13(24)9-10-19-15-14(16(25)23(3)17(26)22(15)2)21-20-12-7-5-11(18)6-8-12/h5-10,19H,4H2,1-3H3/b10-9-,21-20+
InChIKeyMHQRCCAHYDXQLA-PZAJOLBZSA-N
MW391.82 g/mol
LogP2.64
Rot. Bonds6

About ethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate

ethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate (PubChem CID 135604791) has the molecular formula C17H18ClN5O4 and a molecular weight of 391.82 g/mol. Its IUPAC name is ethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate
PubChem CID135604791
Molecular FormulaC17H18ClN5O4
Molecular Weight391.82 g/mol
Exact Mass391.10
IUPAC Nameethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate
SMILESCCOC(=O)/C=C\Nc1c(/N=N/c2ccc(Cl)cc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H18ClN5O4/c1-4-27-13(24)9-10-19-15-14(16(25)23(3)17(26)22(15)2)21-20-12-7-5-11(18)6-8-12/h5-10,19H,4H2,1-3H3/b10-9-,21-20+
InChIKeyMHQRCCAHYDXQLA-PZAJOLBZSA-N
XLogP2.64
TPSA107.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate with MolForge

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Related Compounds

6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 137240360
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851828
4-amino-6-chloro-5-[(4-chlorophenyl)diazenyl]-1-methylpyrimidin-2-one
CID 86578698
ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate
CID 44604535
ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate
CID 80546546
6-hydroxy-1,3-dimethyl-5-[(4-nitrophenyl)diazenyl]pyrimidine-2,4-dione
CID 535986
4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
CID 4206724
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
CID 80547563
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
ethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate
CID 15152189
ethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate
CID 86694909

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate (CID 135604791) is ethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate is CCOC(=O)/C=C\Nc1c(/N=N/c2ccc(Cl)cc2)c(=O)n(C)c(=O)n1C.
What is the InChIKey of ethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate?
The InChIKey is MHQRCCAHYDXQLA-PZAJOLBZSA-N. The full InChI is InChI=1S/C17H18ClN5O4/c1-4-27-13(24)9-10-19-15-14(16(25)23(3)17(26)22(15)2)21-20-12-7-5-11(18)6-8-12/h5-10,19H,4H2,1-3H3/b10-9-,21-20+.
What are the key properties of ethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate?
ethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate has a molecular weight of 391.82 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[[5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]amino]prop-2-enoate is sourced from PubChem (CID 135604791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).