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

C21H23ClN6O — CID 70702149

IUPAC4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H23ClN6O/c1-28(2)14-13-23-20(29)15-7-9-16(10-8-15)25-21-24-12-11-19(27-21)26-18-6-4-3-5-17(18)22/h3-12H,13-14H2,1-2H3,(H,23,29)(H2,24,25,26,27)
InChIKeyIUTUNANTVVQXCT-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.91
Rot. Bonds8

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

4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 70702149) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID70702149
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H23ClN6O/c1-28(2)14-13-23-20(29)15-7-9-16(10-8-15)25-21-24-12-11-19(27-21)26-18-6-4-3-5-17(18)22/h3-12H,13-14H2,1-2H3,(H,23,29)(H2,24,25,26,27)
InChIKeyIUTUNANTVVQXCT-UHFFFAOYSA-N
XLogP3.91
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide (CID 70702149) is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is IUTUNANTVVQXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-28(2)14-13-23-20(29)15-7-9-16(10-8-15)25-21-24-12-11-19(27-21)26-18-6-4-3-5-17(18)22/h3-12H,13-14H2,1-2H3,(H,23,29)(H2,24,25,26,27).
What are the key properties of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide?
4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 410.91 g/mol, XLogP of 3.91, 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-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 70702149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).