4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine

C23H35N5O5S — CID 163772375

About 4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine

4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine (PubChem CID 163772375) has the molecular formula C23H35N5O5S and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
• PubChem CID: 163772375
• Molecular Formula: C23H35N5O5S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.24
• IUPAC Name: 4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
• SMILES: COCNc1nc(NC2CCS(=O)(=O)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
• InChI: InChI=1S/C23H35N5O5S/c1-31-16-24-23-26-19-15-21(33-11-5-10-28-8-3-4-9-28)20(32-2)14-18(19)22(27-23)25-17-6-12-34(29,30)13-7-17/h14-15,17H,3-13,16H2,1-2H3,(H2,24,25,26,27)
• InChIKey: BKMCXWOZYHWKJG-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine?

The IUPAC name of 4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine (CID 163772375) is 4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine.

What is the SMILES notation for 4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine?

The canonical SMILES for 4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine is COCNc1nc(NC2CCS(=O)(=O)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1.

What is the InChIKey of 4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine?

The InChIKey is BKMCXWOZYHWKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O5S/c1-31-16-24-23-26-19-15-21(33-11-5-10-28-8-3-4-9-28)20(32-2)14-18(19)22(27-23)25-17-6-12-34(29,30)13-7-17/h14-15,17H,3-13,16H2,1-2H3,(H2,24,25,26,27).

What are the key properties of 4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine?

4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine has a molecular weight of 493.63 g/mol, XLogP of 2.51, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine is sourced from PubChem (CID 163772375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).