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

C21H36N6O9 — CID 22098085

IUPAC1-methoxybutyl N-[4,6-bis(1-methoxybutoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCCC(OC)OC(=O)Nc1nc(NC(=O)OC(CCC)OC)nc(NC(=O)OC(CCC)OC)n1
InChIInChI=1S/C21H36N6O9/c1-7-10-13(31-4)34-19(28)25-16-22-17(26-20(29)35-14(32-5)11-8-2)24-18(23-16)27-21(30)36-15(33-6)12-9-3/h13-15H,7-12H2,1-6H3,(H3,22,23,24,25,26,27,28,29,30)
InChIKeyMFCKLPWMQNLTEF-UHFFFAOYSA-N
MW516.55 g/mol
LogP3.83
Rot. Bonds15

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

1-methoxybutyl N-[4,6-bis(1-methoxybutoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (PubChem CID 22098085) has the molecular formula C21H36N6O9 and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-methoxybutyl N-[4,6-bis(1-methoxybutoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.

Molecular Properties

Compound Name1-methoxybutyl N-[4,6-bis(1-methoxybutoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
PubChem CID22098085
Molecular FormulaC21H36N6O9
Molecular Weight516.55 g/mol
Exact Mass516.25
IUPAC Name1-methoxybutyl N-[4,6-bis(1-methoxybutoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCCC(OC)OC(=O)Nc1nc(NC(=O)OC(CCC)OC)nc(NC(=O)OC(CCC)OC)n1
InChIInChI=1S/C21H36N6O9/c1-7-10-13(31-4)34-19(28)25-16-22-17(26-20(29)35-14(32-5)11-8-2)24-18(23-16)27-21(30)36-15(33-6)12-9-3/h13-15H,7-12H2,1-6H3,(H3,22,23,24,25,26,27,28,29,30)
InChIKeyMFCKLPWMQNLTEF-UHFFFAOYSA-N
XLogP3.83
TPSA181.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxybutyl N-[4,6-bis(1-methoxybutoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The IUPAC name of 1-methoxybutyl N-[4,6-bis(1-methoxybutoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (CID 22098085) is 1-methoxybutyl N-[4,6-bis(1-methoxybutoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.
What is the SMILES notation for 1-methoxybutyl N-[4,6-bis(1-methoxybutoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The canonical SMILES for 1-methoxybutyl N-[4,6-bis(1-methoxybutoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is CCCC(OC)OC(=O)Nc1nc(NC(=O)OC(CCC)OC)nc(NC(=O)OC(CCC)OC)n1.
What is the InChIKey of 1-methoxybutyl N-[4,6-bis(1-methoxybutoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The InChIKey is MFCKLPWMQNLTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O9/c1-7-10-13(31-4)34-19(28)25-16-22-17(26-20(29)35-14(32-5)11-8-2)24-18(23-16)27-21(30)36-15(33-6)12-9-3/h13-15H,7-12H2,1-6H3,(H3,22,23,24,25,26,27,28,29,30).
What are the key properties of 1-methoxybutyl N-[4,6-bis(1-methoxybutoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
1-methoxybutyl N-[4,6-bis(1-methoxybutoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate has a molecular weight of 516.55 g/mol, XLogP of 3.83, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutyl N-[4,6-bis(1-methoxybutoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is sourced from PubChem (CID 22098085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).