[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate

C18H24N6O3 — CID 68777321

IUPAC[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate
SMILESCCOc1nc(N)nc2ncc(C(=O)OC(C)(C)CN3CC=CCC3)nc12
InChIInChI=1S/C18H24N6O3/c1-4-26-15-13-14(22-17(19)23-15)20-10-12(21-13)16(25)27-18(2,3)11-24-8-6-5-7-9-24/h5-6,10H,4,7-9,11H2,1-3H3,(H2,19,20,22,23)
InChIKeyAJIPVPRMZRYAJE-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.60
Rot. Bonds6

About [1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate

[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate (PubChem CID 68777321) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is [1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate.

Molecular Properties

Compound Name[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate
PubChem CID68777321
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate
SMILESCCOc1nc(N)nc2ncc(C(=O)OC(C)(C)CN3CC=CCC3)nc12
InChIInChI=1S/C18H24N6O3/c1-4-26-15-13-14(22-17(19)23-15)20-10-12(21-13)16(25)27-18(2,3)11-24-8-6-5-7-9-24/h5-6,10H,4,7-9,11H2,1-3H3,(H2,19,20,22,23)
InChIKeyAJIPVPRMZRYAJE-UHFFFAOYSA-N
XLogP1.60
TPSA116.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate?
The IUPAC name of [1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate (CID 68777321) is [1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate.
What is the SMILES notation for [1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate?
The canonical SMILES for [1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate is CCOc1nc(N)nc2ncc(C(=O)OC(C)(C)CN3CC=CCC3)nc12.
What is the InChIKey of [1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate?
The InChIKey is AJIPVPRMZRYAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-4-26-15-13-14(22-17(19)23-15)20-10-12(21-13)16(25)27-18(2,3)11-24-8-6-5-7-9-24/h5-6,10H,4,7-9,11H2,1-3H3,(H2,19,20,22,23).
What are the key properties of [1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate?
[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-2-yl] 2-amino-4-ethoxypteridine-6-carboxylate is sourced from PubChem (CID 68777321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).