ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate

C26H22ClN5O4 — CID 134823161

IUPACethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1CN=C(Nc2ccc(Oc3cccc(C#N)n3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H22ClN5O4/c1-2-35-25(34)22-15-29-26(32(24(22)33)16-17-6-8-18(27)9-7-17)31-19-10-12-21(13-11-19)36-23-5-3-4-20(14-28)30-23/h3-13,22H,2,15-16H2,1H3,(H,29,31)
InChIKeyDTZHJKOYSGXSGS-UHFFFAOYSA-N
MW503.95 g/mol
LogP4.39
Rot. Bonds7

About ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate

ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 134823161) has the molecular formula C26H22ClN5O4 and a molecular weight of 503.95 g/mol. Its IUPAC name is ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate
PubChem CID134823161
Molecular FormulaC26H22ClN5O4
Molecular Weight503.95 g/mol
Exact Mass503.14
IUPAC Nameethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1CN=C(Nc2ccc(Oc3cccc(C#N)n3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H22ClN5O4/c1-2-35-25(34)22-15-29-26(32(24(22)33)16-17-6-8-18(27)9-7-17)31-19-10-12-21(13-11-19)36-23-5-3-4-20(14-28)30-23/h3-13,22H,2,15-16H2,1H3,(H,29,31)
InChIKeyDTZHJKOYSGXSGS-UHFFFAOYSA-N
XLogP4.39
TPSA116.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.95
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate (CID 134823161) is ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate is CCOC(=O)C1CN=C(Nc2ccc(Oc3cccc(C#N)n3)cc2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate?
The InChIKey is DTZHJKOYSGXSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O4/c1-2-35-25(34)22-15-29-26(32(24(22)33)16-17-6-8-18(27)9-7-17)31-19-10-12-21(13-11-19)36-23-5-3-4-20(14-28)30-23/h3-13,22H,2,15-16H2,1H3,(H,29,31).
What are the key properties of ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate?
ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 503.95 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 134823161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).