1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea

C22H21N7O4S — CID 89167840

About 1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea

1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea (PubChem CID 89167840) has the molecular formula C22H21N7O4S and a molecular weight of 479.52 g/mol. Its IUPAC name is 1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea
• PubChem CID: 89167840
• Molecular Formula: C22H21N7O4S
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.14
• IUPAC Name: 1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea
• SMILES: COc1cc2ncnc(Nc3cnc(NC(=S)NCc4ccc(O)c(O)c4)nc3)c2cc1OC
• InChI: InChI=1S/C22H21N7O4S/c1-32-18-6-14-15(7-19(18)33-2)26-11-27-20(14)28-13-9-23-21(24-10-13)29-22(34)25-8-12-3-4-16(30)17(31)5-12/h3-7,9-11,30-31H,8H2,1-2H3,(H,26,27,28)(H2,23,24,25,29,34)
• InChIKey: JDEWGKOLZSGWLT-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 146.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea (CID 89167840) is 1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea is COc1cc2ncnc(Nc3cnc(NC(=S)NCc4ccc(O)c(O)c4)nc3)c2cc1OC.

What is the InChIKey of 1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea?

The InChIKey is JDEWGKOLZSGWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O4S/c1-32-18-6-14-15(7-19(18)33-2)26-11-27-20(14)28-13-9-23-21(24-10-13)29-22(34)25-8-12-3-4-16(30)17(31)5-12/h3-7,9-11,30-31H,8H2,1-2H3,(H,26,27,28)(H2,23,24,25,29,34).

What are the key properties of 1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea?

1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea has a molecular weight of 479.52 g/mol, XLogP of 3.08, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dihydroxyphenyl)methyl]-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea is sourced from PubChem (CID 89167840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).