[4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C18H22N4O4 — CID 19968966

IUPAC[4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)Oc1ccc(Nc2ncccc2N)cc1
InChIInChI=1S/C18H22N4O4/c1-18(2,3)26-17(24)21-11-15(23)25-13-8-6-12(7-9-13)22-16-14(19)5-4-10-20-16/h4-10H,11,19H2,1-3H3,(H,20,22)(H,21,24)
InChIKeyKOKHDIDWUIIYKK-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.84
Rot. Bonds5

About [4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 19968966) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is [4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID19968966
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name[4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)Oc1ccc(Nc2ncccc2N)cc1
InChIInChI=1S/C18H22N4O4/c1-18(2,3)26-17(24)21-11-15(23)25-13-8-6-12(7-9-13)22-16-14(19)5-4-10-20-16/h4-10H,11,19H2,1-3H3,(H,20,22)(H,21,24)
InChIKeyKOKHDIDWUIIYKK-UHFFFAOYSA-N
XLogP2.84
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 19968966) is [4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)Oc1ccc(Nc2ncccc2N)cc1.
What is the InChIKey of [4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is KOKHDIDWUIIYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-18(2,3)26-17(24)21-11-15(23)25-13-8-6-12(7-9-13)22-16-14(19)5-4-10-20-16/h4-10H,11,19H2,1-3H3,(H,20,22)(H,21,24).
What are the key properties of [4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 358.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 19968966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).