N-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide

C21H39N9 — CID 70531782

IUPACN-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide
SMILESC/C(=N\C(C)(C)C)Nc1nc(N/C(C)=N/C(C)(C)C)nc(N/C(C)=N/C(C)(C)C)n1
InChIInChI=1S/C21H39N9/c1-13(28-19(4,5)6)22-16-25-17(23-14(2)29-20(7,8)9)27-18(26-16)24-15(3)30-21(10,11)12/h1-12H3,(H3,22,23,24,25,26,27,28,29,30)
InChIKeyYBCCWFFSSQUGAO-UHFFFAOYSA-N
MW417.61 g/mol
LogP4.76
Rot. Bonds3

About N-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide

N-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide (PubChem CID 70531782) has the molecular formula C21H39N9 and a molecular weight of 417.61 g/mol. Its IUPAC name is N-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide.

Molecular Properties

Compound NameN-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide
PubChem CID70531782
Molecular FormulaC21H39N9
Molecular Weight417.61 g/mol
Exact Mass417.33
IUPAC NameN-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide
SMILESC/C(=N\C(C)(C)C)Nc1nc(N/C(C)=N/C(C)(C)C)nc(N/C(C)=N/C(C)(C)C)n1
InChIInChI=1S/C21H39N9/c1-13(28-19(4,5)6)22-16-25-17(23-14(2)29-20(7,8)9)27-18(26-16)24-15(3)30-21(10,11)12/h1-12H3,(H3,22,23,24,25,26,27,28,29,30)
InChIKeyYBCCWFFSSQUGAO-UHFFFAOYSA-N
XLogP4.76
TPSA111.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.61
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide?
The IUPAC name of N-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide (CID 70531782) is N-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide.
What is the SMILES notation for N-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide?
The canonical SMILES for N-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide is C/C(=N\C(C)(C)C)Nc1nc(N/C(C)=N/C(C)(C)C)nc(N/C(C)=N/C(C)(C)C)n1.
What is the InChIKey of N-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide?
The InChIKey is YBCCWFFSSQUGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N9/c1-13(28-19(4,5)6)22-16-25-17(23-14(2)29-20(7,8)9)27-18(26-16)24-15(3)30-21(10,11)12/h1-12H3,(H3,22,23,24,25,26,27,28,29,30).
What are the key properties of N-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide?
N-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide has a molecular weight of 417.61 g/mol, XLogP of 4.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-bis[(N-tert-butyl-C-methylcarbonimidoyl)amino]-1,3,5-triazin-2-yl]-N'-tert-butylethanimidamide is sourced from PubChem (CID 70531782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).