butyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate

C12H18N6O6 — CID 11416586

IUPACbutyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nc(NC(=O)OC)nc(NC(=O)OC)n1
InChIInChI=1S/C12H18N6O6/c1-4-5-6-24-12(21)18-9-14-7(16-10(19)22-2)13-8(15-9)17-11(20)23-3/h4-6H2,1-3H3,(H3,13,14,15,16,17,18,19,20,21)
InChIKeyCZKBQMHRONHWHO-UHFFFAOYSA-N
MW342.31 g/mol
LogP1.58
Rot. Bonds6

About butyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate

butyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (PubChem CID 11416586) has the molecular formula C12H18N6O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is butyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
PubChem CID11416586
Molecular FormulaC12H18N6O6
Molecular Weight342.31 g/mol
Exact Mass342.13
IUPAC Namebutyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nc(NC(=O)OC)nc(NC(=O)OC)n1
InChIInChI=1S/C12H18N6O6/c1-4-5-6-24-12(21)18-9-14-7(16-10(19)22-2)13-8(15-9)17-11(20)23-3/h4-6H2,1-3H3,(H3,13,14,15,16,17,18,19,20,21)
InChIKeyCZKBQMHRONHWHO-UHFFFAOYSA-N
XLogP1.58
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-Amino-6-ethoxy-1,3,5-triazin-2-yl)urea
CID 13296069
4,6-Dibutoxy-1,3,5-triazin-2-amine
CID 35317
ethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
CID 11142409
butyl N-[4,6-bis(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
CID 11384776
methyl N-[4,6-bis(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
CID 11394993
butan-2-yl N-[4,6-bis(butan-2-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
CID 12040688
ethyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamate
CID 12803257
butyl N-[4-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
CID 15483776
butyl N-(1,3,5-triazin-2-yl)carbamate
CID 15483777
butyl N-[4-amino-6-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
CID 15510138
methyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
CID 15906617
Propyl carbamate;1,3,5-triazine-2,4,6-triamine
CID 17991412

Frequently Asked Questions

What is the IUPAC name of butyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The IUPAC name of butyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (CID 11416586) is butyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.
What is the SMILES notation for butyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The canonical SMILES for butyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is CCCCOC(=O)Nc1nc(NC(=O)OC)nc(NC(=O)OC)n1.
What is the InChIKey of butyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The InChIKey is CZKBQMHRONHWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O6/c1-4-5-6-24-12(21)18-9-14-7(16-10(19)22-2)13-8(15-9)17-11(20)23-3/h4-6H2,1-3H3,(H3,13,14,15,16,17,18,19,20,21).
What are the key properties of butyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
butyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate has a molecular weight of 342.31 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is sourced from PubChem (CID 11416586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).