4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide

C20H20ClN5O2 — CID 70702150

IUPAC4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H20ClN5O2/c1-28-13-12-22-19(27)14-6-8-15(9-7-14)24-20-23-11-10-18(26-20)25-17-5-3-2-4-16(17)21/h2-11H,12-13H2,1H3,(H,22,27)(H2,23,24,25,26)
InChIKeyJXDMCBSKXVYKEG-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.99
Rot. Bonds8

About 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide

4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide (PubChem CID 70702150) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide
PubChem CID70702150
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H20ClN5O2/c1-28-13-12-22-19(27)14-6-8-15(9-7-14)24-20-23-11-10-18(26-20)25-17-5-3-2-4-16(17)21/h2-11H,12-13H2,1H3,(H,22,27)(H2,23,24,25,26)
InChIKeyJXDMCBSKXVYKEG-UHFFFAOYSA-N
XLogP3.99
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.99
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 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide (CID 70702150) is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide?
The InChIKey is JXDMCBSKXVYKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-28-13-12-22-19(27)14-6-8-15(9-7-14)24-20-23-11-10-18(26-20)25-17-5-3-2-4-16(17)21/h2-11H,12-13H2,1H3,(H,22,27)(H2,23,24,25,26).
What are the key properties of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide?
4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide has a molecular weight of 397.87 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 70702150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).