2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide

C27H24ClN5O3 — CID 122190826

IUPAC2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4ccccc4Cl)cc3)ncn2)cc1
InChIInChI=1S/C27H24ClN5O3/c1-36-21-12-10-20(11-13-21)33-25-16-24(31-17-32-25)18-6-8-19(9-7-18)26(34)29-14-15-30-27(35)22-4-2-3-5-23(22)28/h2-13,16-17H,14-15H2,1H3,(H,29,34)(H,30,35)(H,31,32,33)
InChIKeyDLDDUEIHEHVJRK-UHFFFAOYSA-N
MW501.97 g/mol
LogP4.71
Rot. Bonds9

About 2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide

2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide (PubChem CID 122190826) has the molecular formula C27H24ClN5O3 and a molecular weight of 501.97 g/mol. Its IUPAC name is 2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide
PubChem CID122190826
Molecular FormulaC27H24ClN5O3
Molecular Weight501.97 g/mol
Exact Mass501.16
IUPAC Name2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4ccccc4Cl)cc3)ncn2)cc1
InChIInChI=1S/C27H24ClN5O3/c1-36-21-12-10-20(11-13-21)33-25-16-24(31-17-32-25)18-6-8-19(9-7-18)26(34)29-14-15-30-27(35)22-4-2-3-5-23(22)28/h2-13,16-17H,14-15H2,1H3,(H,29,34)(H,30,35)(H,31,32,33)
InChIKeyDLDDUEIHEHVJRK-UHFFFAOYSA-N
XLogP4.71
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide (CID 122190826) is 2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide is COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4ccccc4Cl)cc3)ncn2)cc1.
What is the InChIKey of 2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide?
The InChIKey is DLDDUEIHEHVJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3/c1-36-21-12-10-20(11-13-21)33-25-16-24(31-17-32-25)18-6-8-19(9-7-18)26(34)29-14-15-30-27(35)22-4-2-3-5-23(22)28/h2-13,16-17H,14-15H2,1H3,(H,29,34)(H,30,35)(H,31,32,33).
What are the key properties of 2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide has a molecular weight of 501.97 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide is sourced from PubChem (CID 122190826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).