(4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea

C23H35N5O — CID 4643161

IUPAC(4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea
SMILESCCCCCCCCCCCCCc1nc(NC(N)=O)nc(-c2ccccc2)n1
InChIInChI=1S/C23H35N5O/c1-2-3-4-5-6-7-8-9-10-11-15-18-20-25-21(19-16-13-12-14-17-19)27-23(26-20)28-22(24)29/h12-14,16-17H,2-11,15,18H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyGENLRBWXSQKSKB-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.88
Rot. Bonds14

About (4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea

(4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea (PubChem CID 4643161) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is (4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea.

Molecular Properties

Compound Name(4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea
PubChem CID4643161
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC Name(4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea
SMILESCCCCCCCCCCCCCc1nc(NC(N)=O)nc(-c2ccccc2)n1
InChIInChI=1S/C23H35N5O/c1-2-3-4-5-6-7-8-9-10-11-15-18-20-25-21(19-16-13-12-14-17-19)27-23(26-20)28-22(24)29/h12-14,16-17H,2-11,15,18H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyGENLRBWXSQKSKB-UHFFFAOYSA-N
XLogP5.88
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea?
The IUPAC name of (4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea (CID 4643161) is (4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea.
What is the SMILES notation for (4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea?
The canonical SMILES for (4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea is CCCCCCCCCCCCCc1nc(NC(N)=O)nc(-c2ccccc2)n1.
What is the InChIKey of (4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea?
The InChIKey is GENLRBWXSQKSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O/c1-2-3-4-5-6-7-8-9-10-11-15-18-20-25-21(19-16-13-12-14-17-19)27-23(26-20)28-22(24)29/h12-14,16-17H,2-11,15,18H2,1H3,(H3,24,25,26,27,28,29).
What are the key properties of (4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea?
(4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea has a molecular weight of 397.57 g/mol, XLogP of 5.88, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyl-6-tridecyl-1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 4643161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).