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

C23H25ClN6O2 — CID 70702148

IUPAC4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C23H25ClN6O2/c24-19-3-1-2-4-20(19)28-21-9-10-26-23(29-21)27-18-7-5-17(6-8-18)22(31)25-11-12-30-13-15-32-16-14-30/h1-10H,11-16H2,(H,25,31)(H2,26,27,28,29)
InChIKeyDKDRRZIRAAABEN-UHFFFAOYSA-N
MW452.95 g/mol
LogP3.68
Rot. Bonds8

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

4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 70702148) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID70702148
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C23H25ClN6O2/c24-19-3-1-2-4-20(19)28-21-9-10-26-23(29-21)27-18-7-5-17(6-8-18)22(31)25-11-12-30-13-15-32-16-14-30/h1-10H,11-16H2,(H,25,31)(H2,26,27,28,29)
InChIKeyDKDRRZIRAAABEN-UHFFFAOYSA-N
XLogP3.68
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 70702148) is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is O=C(NCCN1CCOCC1)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is DKDRRZIRAAABEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c24-19-3-1-2-4-20(19)28-21-9-10-26-23(29-21)27-18-7-5-17(6-8-18)22(31)25-11-12-30-13-15-32-16-14-30/h1-10H,11-16H2,(H,25,31)(H2,26,27,28,29).
What are the key properties of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 452.95 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 70702148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).