1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea

C12H19N7O2 — CID 139402211

IUPAC1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea
SMILESCc1nc(N)nc(NC(=O)NCCCCCCN=C=O)n1
InChIInChI=1S/C12H19N7O2/c1-9-16-10(13)18-11(17-9)19-12(21)15-7-5-3-2-4-6-14-8-20/h2-7H2,1H3,(H4,13,15,16,17,18,19,21)
InChIKeyVSESSYAYGGHEAZ-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.78
Rot. Bonds8

About 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea

1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea (PubChem CID 139402211) has the molecular formula C12H19N7O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea.

Molecular Properties

Compound Name1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea
PubChem CID139402211
Molecular FormulaC12H19N7O2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Name1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea
SMILESCc1nc(N)nc(NC(=O)NCCCCCCN=C=O)n1
InChIInChI=1S/C12H19N7O2/c1-9-16-10(13)18-11(17-9)19-12(21)15-7-5-3-2-4-6-14-8-20/h2-7H2,1H3,(H4,13,15,16,17,18,19,21)
InChIKeyVSESSYAYGGHEAZ-UHFFFAOYSA-N
XLogP0.78
TPSA135.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea?
The IUPAC name of 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea (CID 139402211) is 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea.
What is the SMILES notation for 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea?
The canonical SMILES for 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea is Cc1nc(N)nc(NC(=O)NCCCCCCN=C=O)n1.
What is the InChIKey of 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea?
The InChIKey is VSESSYAYGGHEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O2/c1-9-16-10(13)18-11(17-9)19-12(21)15-7-5-3-2-4-6-14-8-20/h2-7H2,1H3,(H4,13,15,16,17,18,19,21).
What are the key properties of 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea?
1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea has a molecular weight of 293.33 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-(6-isocyanatohexyl)urea is sourced from PubChem (CID 139402211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).