[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone

C29H39N5O4 — CID 22442243

About [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone (PubChem CID 22442243) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone
• PubChem CID: 22442243
• Molecular Formula: C29H39N5O4
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.30
• IUPAC Name: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone
• SMILES: CCCCc1cc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc(CCCC)c1O
• InChI: InChI=1S/C29H39N5O4/c1-5-7-9-19-15-21(16-20(26(19)35)10-8-6-2)28(36)33-11-13-34(14-12-33)29-31-23-18-25(38-4)24(37-3)17-22(23)27(30)32-29/h15-18,35H,5-14H2,1-4H3,(H2,30,31,32)
• InChIKey: UYBMZXMBYYMRCZ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone?

The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone (CID 22442243) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone.

What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone?

The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone is CCCCc1cc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc(CCCC)c1O.

What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone?

The InChIKey is UYBMZXMBYYMRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-5-7-9-19-15-21(16-20(26(19)35)10-8-6-2)28(36)33-11-13-34(14-12-33)29-31-23-18-25(38-4)24(37-3)17-22(23)27(30)32-29/h15-18,35H,5-14H2,1-4H3,(H2,30,31,32).

What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone?

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone has a molecular weight of 521.66 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone is sourced from PubChem (CID 22442243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).