2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid

C12H18N6O6 — CID 14811066

IUPAC2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc(N(C)CC(=O)O)nc(N(C)CC(=O)O)n1
InChIInChI=1S/C12H18N6O6/c1-16(4-7(19)20)10-13-11(17(2)5-8(21)22)15-12(14-10)18(3)6-9(23)24/h4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyMIONBDQDLUMHQV-UHFFFAOYSA-N
MW342.31 g/mol
LogP-1.57
Rot. Bonds9

About 2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid

2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid (PubChem CID 14811066) has the molecular formula C12H18N6O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid
PubChem CID14811066
Molecular FormulaC12H18N6O6
Molecular Weight342.31 g/mol
Exact Mass342.13
IUPAC Name2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc(N(C)CC(=O)O)nc(N(C)CC(=O)O)n1
InChIInChI=1S/C12H18N6O6/c1-16(4-7(19)20)10-13-11(17(2)5-8(21)22)15-12(14-10)18(3)6-9(23)24/h4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyMIONBDQDLUMHQV-UHFFFAOYSA-N
XLogP-1.57
TPSA160.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid (CID 14811066) is 2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid is CN(CC(=O)O)c1nc(N(C)CC(=O)O)nc(N(C)CC(=O)O)n1.
What is the InChIKey of 2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid?
The InChIKey is MIONBDQDLUMHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O6/c1-16(4-7(19)20)10-13-11(17(2)5-8(21)22)15-12(14-10)18(3)6-9(23)24/h4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid?
2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid has a molecular weight of 342.31 g/mol, XLogP of -1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[carboxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 14811066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).