N-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide

C11H18N6O5 — CID 130361048

IUPACN-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide
SMILESCC(=O)N(C(C)=O)c1nc(N(C)CO)nc(N(CO)CO)n1
InChIInChI=1S/C11H18N6O5/c1-7(21)17(8(2)22)11-13-9(15(3)4-18)12-10(14-11)16(5-19)6-20/h18-20H,4-6H2,1-3H3
InChIKeyCYLCFKMQSLVBEP-UHFFFAOYSA-N
MW314.30 g/mol
LogP-2.14
Rot. Bonds6

About N-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide

N-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide (PubChem CID 130361048) has the molecular formula C11H18N6O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is N-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide.

Molecular Properties

Compound NameN-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide
PubChem CID130361048
Molecular FormulaC11H18N6O5
Molecular Weight314.30 g/mol
Exact Mass314.13
IUPAC NameN-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide
SMILESCC(=O)N(C(C)=O)c1nc(N(C)CO)nc(N(CO)CO)n1
InChIInChI=1S/C11H18N6O5/c1-7(21)17(8(2)22)11-13-9(15(3)4-18)12-10(14-11)16(5-19)6-20/h18-20H,4-6H2,1-3H3
InChIKeyCYLCFKMQSLVBEP-UHFFFAOYSA-N
XLogP-2.14
TPSA143.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 5-2.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide?
The IUPAC name of N-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide (CID 130361048) is N-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide.
What is the SMILES notation for N-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide?
The canonical SMILES for N-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide is CC(=O)N(C(C)=O)c1nc(N(C)CO)nc(N(CO)CO)n1.
What is the InChIKey of N-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide?
The InChIKey is CYLCFKMQSLVBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O5/c1-7(21)17(8(2)22)11-13-9(15(3)4-18)12-10(14-11)16(5-19)6-20/h18-20H,4-6H2,1-3H3.
What are the key properties of N-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide?
N-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide has a molecular weight of 314.30 g/mol, XLogP of -2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[4-[bis(hydroxymethyl)amino]-6-[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]acetamide is sourced from PubChem (CID 130361048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).