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

C18H30N6O6 — CID 11384776

IUPACbutyl N-[4,6-bis(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nc(NC(=O)OCCCC)nc(NC(=O)OCCCC)n1
InChIInChI=1S/C18H30N6O6/c1-4-7-10-28-16(25)22-13-19-14(23-17(26)29-11-8-5-2)21-15(20-13)24-18(27)30-12-9-6-3/h4-12H2,1-3H3,(H3,19,20,21,22,23,24,25,26,27)
InChIKeySVZUIJRPFBLXNV-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.92
Rot. Bonds12

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

butyl N-[4,6-bis(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (PubChem CID 11384776) has the molecular formula C18H30N6O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is butyl N-[4,6-bis(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[4,6-bis(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
PubChem CID11384776
Molecular FormulaC18H30N6O6
Molecular Weight426.47 g/mol
Exact Mass426.22
IUPAC Namebutyl N-[4,6-bis(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nc(NC(=O)OCCCC)nc(NC(=O)OCCCC)n1
InChIInChI=1S/C18H30N6O6/c1-4-7-10-28-16(25)22-13-19-14(23-17(26)29-11-8-5-2)21-15(20-13)24-18(27)30-12-9-6-3/h4-12H2,1-3H3,(H3,19,20,21,22,23,24,25,26,27)
InChIKeySVZUIJRPFBLXNV-UHFFFAOYSA-N
XLogP3.92
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of butyl N-[4,6-bis(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The IUPAC name of butyl N-[4,6-bis(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (CID 11384776) is butyl N-[4,6-bis(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.
What is the SMILES notation for butyl N-[4,6-bis(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The canonical SMILES for butyl N-[4,6-bis(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is CCCCOC(=O)Nc1nc(NC(=O)OCCCC)nc(NC(=O)OCCCC)n1.
What is the InChIKey of butyl N-[4,6-bis(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The InChIKey is SVZUIJRPFBLXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O6/c1-4-7-10-28-16(25)22-13-19-14(23-17(26)29-11-8-5-2)21-15(20-13)24-18(27)30-12-9-6-3/h4-12H2,1-3H3,(H3,19,20,21,22,23,24,25,26,27).
What are the key properties of butyl N-[4,6-bis(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
butyl N-[4,6-bis(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate has a molecular weight of 426.47 g/mol, XLogP of 3.92, 12 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(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is sourced from PubChem (CID 11384776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).