2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid

C24H30N6O3 — CID 67365355

IUPAC2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid
SMILESCC(C)(C)CN(CCCc1cc(-c2ncnc(Nc3cccc(CO)c3)n2)ccn1)C(=O)O
InChIInChI=1S/C24H30N6O3/c1-24(2,3)15-30(23(32)33)11-5-8-19-13-18(9-10-25-19)21-26-16-27-22(29-21)28-20-7-4-6-17(12-20)14-31/h4,6-7,9-10,12-13,16,31H,5,8,11,14-15H2,1-3H3,(H,32,33)(H,26,27,28,29)
InChIKeyVUOFZFDAJYIJRI-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.13
Rot. Bonds9

About 2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid

2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid (PubChem CID 67365355) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid
PubChem CID67365355
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid
SMILESCC(C)(C)CN(CCCc1cc(-c2ncnc(Nc3cccc(CO)c3)n2)ccn1)C(=O)O
InChIInChI=1S/C24H30N6O3/c1-24(2,3)15-30(23(32)33)11-5-8-19-13-18(9-10-25-19)21-26-16-27-22(29-21)28-20-7-4-6-17(12-20)14-31/h4,6-7,9-10,12-13,16,31H,5,8,11,14-15H2,1-3H3,(H,32,33)(H,26,27,28,29)
InChIKeyVUOFZFDAJYIJRI-UHFFFAOYSA-N
XLogP4.13
TPSA124.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid with MolForge

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Related Compounds

2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid
CID 59475831
3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid
CID 59475826
tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid
CID 68634963
4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile
CID 59475730
tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate
CID 59475772
[1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate
CID 67083555
2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid
CID 70496564
tert-butyl N-[2-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]carbamate
CID 59475776
2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid
CID 59475777
3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol
CID 143387553
N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide
CID 87372094
tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate
CID 118427957

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid (CID 67365355) is 2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid is CC(C)(C)CN(CCCc1cc(-c2ncnc(Nc3cccc(CO)c3)n2)ccn1)C(=O)O.
What is the InChIKey of 2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid?
The InChIKey is VUOFZFDAJYIJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-24(2,3)15-30(23(32)33)11-5-8-19-13-18(9-10-25-19)21-26-16-27-22(29-21)28-20-7-4-6-17(12-20)14-31/h4,6-7,9-10,12-13,16,31H,5,8,11,14-15H2,1-3H3,(H,32,33)(H,26,27,28,29).
What are the key properties of 2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid?
2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid has a molecular weight of 450.54 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid is sourced from PubChem (CID 67365355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).