2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide

C22H28N6O3 — CID 153384198

About 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide

2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide (PubChem CID 153384198) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
• PubChem CID: 153384198
• Molecular Formula: C22H28N6O3
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.22
• IUPAC Name: 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
• SMILES: [H]/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)nc2c1COCC2
• InChI: InChI=1S/C22H28N6O3/c1-22(2,3)28-19(29)13-31-16-6-4-5-14(9-16)20-26-18-7-8-30-12-17(18)21(27-20)25-15(10-23)11-24/h4-6,9-11,23H,7-8,12-13,24H2,1-3H3,(H,28,29)(H,25,26,27)/b15-11+,23-10+
• InChIKey: GZYHDAVRPMOBTR-HREGKHEVSA-N
• XLogP: 2.37
• TPSA: 135.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide?

The IUPAC name of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide (CID 153384198) is 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide.

What is the SMILES notation for 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide?

The canonical SMILES for 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide is [H]/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)nc2c1COCC2.

What is the InChIKey of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide?

The InChIKey is GZYHDAVRPMOBTR-HREGKHEVSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-22(2,3)28-19(29)13-31-16-6-4-5-14(9-16)20-26-18-7-8-30-12-17(18)21(27-20)25-15(10-23)11-24/h4-6,9-11,23H,7-8,12-13,24H2,1-3H3,(H,28,29)(H,25,26,27)/b15-11+,23-10+.

What are the key properties of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide?

2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide has a molecular weight of 424.51 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 153384198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).