1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea

C17H19N5O3 — CID 155517588

IUPAC1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOCC2CO3)cc1
InChIInChI=1S/C17H19N5O3/c1-18-17(23)20-12-4-2-11(3-5-12)15-19-8-14-16(21-15)22-6-7-24-9-13(22)10-25-14/h2-5,8,13H,6-7,9-10H2,1H3,(H2,18,20,23)
InChIKeyUXRZSRNCKJGZNH-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.49
Rot. Bonds2

About 1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea

1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea (PubChem CID 155517588) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea
PubChem CID155517588
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOCC2CO3)cc1
InChIInChI=1S/C17H19N5O3/c1-18-17(23)20-12-4-2-11(3-5-12)15-19-8-14-16(21-15)22-6-7-24-9-13(22)10-25-14/h2-5,8,13H,6-7,9-10H2,1H3,(H2,18,20,23)
InChIKeyUXRZSRNCKJGZNH-UHFFFAOYSA-N
XLogP1.49
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea?
The IUPAC name of 1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea (CID 155517588) is 1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea?
The canonical SMILES for 1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOCC2CO3)cc1.
What is the InChIKey of 1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea?
The InChIKey is UXRZSRNCKJGZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-18-17(23)20-12-4-2-11(3-5-12)15-19-8-14-16(21-15)22-6-7-24-9-13(22)10-25-14/h2-5,8,13H,6-7,9-10H2,1H3,(H2,18,20,23).
What are the key properties of 1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea?
1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea has a molecular weight of 341.37 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenyl]-3-methylurea is sourced from PubChem (CID 155517588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).