2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid

C10H14N4O4 — CID 53416267

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ncnc(CC(=O)O)n1
InChIInChI=1S/C10H14N4O4/c1-10(2,3)18-9(17)14-8-12-5-11-6(13-8)4-7(15)16/h5H,4H2,1-3H3,(H,15,16)(H,11,12,13,14,17)
InChIKeyXHDQMBWSVYTCON-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.85
Rot. Bonds3

About 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid (PubChem CID 53416267) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid
PubChem CID53416267
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ncnc(CC(=O)O)n1
InChIInChI=1S/C10H14N4O4/c1-10(2,3)18-9(17)14-8-12-5-11-6(13-8)4-7(15)16/h5H,4H2,1-3H3,(H,15,16)(H,11,12,13,14,17)
InChIKeyXHDQMBWSVYTCON-UHFFFAOYSA-N
XLogP0.85
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid
CID 129117447
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-5-carboxylic acid
CID 136575644
tert-butyl N-[4-(hydroxymethyl)pyrimidin-2-yl]carbamate
CID 83854419
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-5-carboxylic acid
CID 167738680
tert-butyl N-(4-acetylpyrimidin-2-yl)carbamate
CID 11075458
2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid
CID 68842909
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[6-(methylamino)pyrimidin-4-yl]carbamate
CID 86086992
tert-butyl N-[5-(hydroxymethyl)pyrimidin-4-yl]carbamate
CID 141329462
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 165494210

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid (CID 53416267) is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid is CC(C)(C)OC(=O)Nc1ncnc(CC(=O)O)n1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid?
The InChIKey is XHDQMBWSVYTCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-10(2,3)18-9(17)14-8-12-5-11-6(13-8)4-7(15)16/h5H,4H2,1-3H3,(H,15,16)(H,11,12,13,14,17).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid has a molecular weight of 254.25 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid is sourced from PubChem (CID 53416267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).