4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide

C26H30N8O4 — CID 44516310

IUPAC4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIInChI=1S/C26H30N8O4/c1-27-23(35)19-4-8-21(9-5-19)29-26(36)28-20-6-2-18(3-7-20)22-30-24(33-10-14-37-15-11-33)32-25(31-22)34-12-16-38-17-13-34/h2-9H,10-17H2,1H3,(H,27,35)(H2,28,29,36)
InChIKeyDTJDTFBMPVOAPF-UHFFFAOYSA-N
MW518.58 g/mol
LogP2.22
Rot. Bonds6

About 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide

4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide (PubChem CID 44516310) has the molecular formula C26H30N8O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide
PubChem CID44516310
Molecular FormulaC26H30N8O4
Molecular Weight518.58 g/mol
Exact Mass518.24
IUPAC Name4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIInChI=1S/C26H30N8O4/c1-27-23(35)19-4-8-21(9-5-19)29-26(36)28-20-6-2-18(3-7-20)22-30-24(33-10-14-37-15-11-33)32-25(31-22)34-12-16-38-17-13-34/h2-9H,10-17H2,1H3,(H,27,35)(H2,28,29,36)
InChIKeyDTJDTFBMPVOAPF-UHFFFAOYSA-N
XLogP2.22
TPSA133.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide?
The IUPAC name of 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide (CID 44516310) is 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide.
What is the SMILES notation for 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide?
The canonical SMILES for 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide is CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1.
What is the InChIKey of 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide?
The InChIKey is DTJDTFBMPVOAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O4/c1-27-23(35)19-4-8-21(9-5-19)29-26(36)28-20-6-2-18(3-7-20)22-30-24(33-10-14-37-15-11-33)32-25(31-22)34-12-16-38-17-13-34/h2-9H,10-17H2,1H3,(H,27,35)(H2,28,29,36).
What are the key properties of 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide?
4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide has a molecular weight of 518.58 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide is sourced from PubChem (CID 44516310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).