tert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate

C17H22N4O4 — CID 177376294

IUPACtert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cc(=O)[nH]c(Nc2cccc(O)c2)n1
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-15(24)10-18-9-12-8-14(23)21-16(20-12)19-11-5-4-6-13(22)7-11/h4-8,18,22H,9-10H2,1-3H3,(H2,19,20,21,23)
InChIKeyYLBAZQFWWLPOOZ-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.65
Rot. Bonds6

About tert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate

tert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate (PubChem CID 177376294) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate
PubChem CID177376294
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Nametert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cc(=O)[nH]c(Nc2cccc(O)c2)n1
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-15(24)10-18-9-12-8-14(23)21-16(20-12)19-11-5-4-6-13(22)7-11/h4-8,18,22H,9-10H2,1-3H3,(H2,19,20,21,23)
InChIKeyYLBAZQFWWLPOOZ-UHFFFAOYSA-N
XLogP1.65
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate?
The IUPAC name of tert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate (CID 177376294) is tert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate is CC(C)(C)OC(=O)CNCc1cc(=O)[nH]c(Nc2cccc(O)c2)n1.
What is the InChIKey of tert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate?
The InChIKey is YLBAZQFWWLPOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-17(2,3)25-15(24)10-18-9-12-8-14(23)21-16(20-12)19-11-5-4-6-13(22)7-11/h4-8,18,22H,9-10H2,1-3H3,(H2,19,20,21,23).
What are the key properties of tert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate?
tert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate has a molecular weight of 346.39 g/mol, XLogP of 1.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate is sourced from PubChem (CID 177376294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).