N-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide

C21H22ClN7O2 — CID 16810767

IUPACN-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H22ClN7O2/c1-14(30)23-16-6-8-18(9-7-16)25-20-26-19(24-17-4-2-15(22)3-5-17)27-21(28-20)29-10-12-31-13-11-29/h2-9H,10-13H2,1H3,(H,23,30)(H2,24,25,26,27,28)
InChIKeyBNTAZANRZYKUFN-UHFFFAOYSA-N
MW439.91 g/mol
LogP3.81
Rot. Bonds6

About N-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide

N-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 16810767) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is N-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide
PubChem CID16810767
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC NameN-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H22ClN7O2/c1-14(30)23-16-6-8-18(9-7-16)25-20-26-19(24-17-4-2-15(22)3-5-17)27-21(28-20)29-10-12-31-13-11-29/h2-9H,10-13H2,1H3,(H,23,30)(H2,24,25,26,27,28)
InChIKeyBNTAZANRZYKUFN-UHFFFAOYSA-N
XLogP3.81
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 16810767) is N-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of N-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The InChIKey is BNTAZANRZYKUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-14(30)23-16-6-8-18(9-7-16)25-20-26-19(24-17-4-2-15(22)3-5-17)27-21(28-20)29-10-12-31-13-11-29/h2-9H,10-13H2,1H3,(H,23,30)(H2,24,25,26,27,28).
What are the key properties of N-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
N-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 439.91 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 16810767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).