4-N-[3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]cyclohexa-2,4-dien-1-yl]-5-[4-(2-morpholin-4-ylethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine

C30H38N8O3 — CID 145410087

About 4-N-[3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]cyclohexa-2,4-dien-1-yl]-5-[4-(2-morpholin-4-ylethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine

4-N-[3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]cyclohexa-2,4-dien-1-yl]-5-[4-(2-morpholin-4-ylethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine (PubChem CID 145410087) has the molecular formula C30H38N8O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is 4-N-[3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]cyclohexa-2,4-dien-1-yl]-5-[4-(2-morpholin-4-ylethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]cyclohexa-2,4-dien-1-yl]-5-[4-(2-morpholin-4-ylethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
• PubChem CID: 145410087
• Molecular Formula: C30H38N8O3
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.31
• IUPAC Name: 4-N-[3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]cyclohexa-2,4-dien-1-yl]-5-[4-(2-morpholin-4-ylethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
• SMILES: [H]/N=C(\c1ccc(OCCN2CCOCC2)cc1)c1c(N)ncnc1NC1C=C(Nc2cc(C(C)(C)C)on2)C=CC1
• InChI: InChI=1S/C30H38N8O3/c1-30(2,3)24-18-25(37-41-24)35-21-5-4-6-22(17-21)36-29-26(28(32)33-19-34-29)27(31)20-7-9-23(10-8-20)40-16-13-38-11-14-39-15-12-38/h4-5,7-10,17-19,22,31H,6,11-16H2,1-3H3,(H,35,37)(H3,32,33,34,36)/b31-27+
• InChIKey: YYTIAEYNIJCWJA-TVKQRKNISA-N
• XLogP: 4.21
• TPSA: 147.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]cyclohexa-2,4-dien-1-yl]-5-[4-(2-morpholin-4-ylethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]cyclohexa-2,4-dien-1-yl]-5-[4-(2-morpholin-4-ylethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine (CID 145410087) is 4-N-[3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]cyclohexa-2,4-dien-1-yl]-5-[4-(2-morpholin-4-ylethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]cyclohexa-2,4-dien-1-yl]-5-[4-(2-morpholin-4-ylethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]cyclohexa-2,4-dien-1-yl]-5-[4-(2-morpholin-4-ylethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine is [H]/N=C(\c1ccc(OCCN2CCOCC2)cc1)c1c(N)ncnc1NC1C=C(Nc2cc(C(C)(C)C)on2)C=CC1.

What is the InChIKey of 4-N-[3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]cyclohexa-2,4-dien-1-yl]-5-[4-(2-morpholin-4-ylethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine?

The InChIKey is YYTIAEYNIJCWJA-TVKQRKNISA-N. The full InChI is InChI=1S/C30H38N8O3/c1-30(2,3)24-18-25(37-41-24)35-21-5-4-6-22(17-21)36-29-26(28(32)33-19-34-29)27(31)20-7-9-23(10-8-20)40-16-13-38-11-14-39-15-12-38/h4-5,7-10,17-19,22,31H,6,11-16H2,1-3H3,(H,35,37)(H3,32,33,34,36)/b31-27+.

What are the key properties of 4-N-[3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]cyclohexa-2,4-dien-1-yl]-5-[4-(2-morpholin-4-ylethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine?

4-N-[3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]cyclohexa-2,4-dien-1-yl]-5-[4-(2-morpholin-4-ylethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine has a molecular weight of 558.69 g/mol, XLogP of 4.21, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-[(5-tert-butyl-1,2-oxazol-3-yl)amino]cyclohexa-2,4-dien-1-yl]-5-[4-(2-morpholin-4-ylethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 145410087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).