1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea

C31H36N7O4P — CID 123222875

About 1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea

1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea (PubChem CID 123222875) has the molecular formula C31H36N7O4P and a molecular weight of 601.65 g/mol. Its IUPAC name is 1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea
• PubChem CID: 123222875
• Molecular Formula: C31H36N7O4P
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.26
• IUPAC Name: 1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea
• SMILES: C/N=C/C(N)=Nc1nccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(P(C)(C)=O)c3OC)c3ccccc23)n1
• InChI: InChI=1S/C31H36N7O4P/c1-31(2,3)19-16-23(28(41-5)25(17-19)43(6,7)40)36-30(39)35-22-12-13-24(21-11-9-8-10-20(21)22)42-27-14-15-34-29(38-27)37-26(32)18-33-4/h8-18H,1-7H3,(H2,35,36,39)(H2,32,34,37,38)/b33-18+
• InChIKey: HEIYSPBUILCMBY-DPNNOFEESA-N
• XLogP: 6.31
• TPSA: 153.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea?

The IUPAC name of 1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea (CID 123222875) is 1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea.

What is the SMILES notation for 1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea?

The canonical SMILES for 1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea is C/N=C/C(N)=Nc1nccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(P(C)(C)=O)c3OC)c3ccccc23)n1.

What is the InChIKey of 1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea?

The InChIKey is HEIYSPBUILCMBY-DPNNOFEESA-N. The full InChI is InChI=1S/C31H36N7O4P/c1-31(2,3)19-16-23(28(41-5)25(17-19)43(6,7)40)36-30(39)35-22-12-13-24(21-11-9-8-10-20(21)22)42-27-14-15-34-29(38-27)37-26(32)18-33-4/h8-18H,1-7H3,(H2,35,36,39)(H2,32,34,37,38)/b33-18+.

What are the key properties of 1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea?

1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea has a molecular weight of 601.65 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea is sourced from PubChem (CID 123222875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).