1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea

C25H29N7O3S — CID 163886557

About 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea

1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea (PubChem CID 163886557) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
• PubChem CID: 163886557
• Molecular Formula: C25H29N7O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.21
• IUPAC Name: 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
• SMILES: CC(C)(C)/N=C/C(=C(N)c1ccnc(N)n1)c1cccc(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)c1
• InChI: InChI=1S/C25H29N7O3S/c1-25(2,3)29-15-20(22(26)21-12-13-28-23(27)32-21)16-6-5-7-18(14-16)31-24(33)30-17-8-10-19(11-9-17)36(4,34)35/h5-15H,26H2,1-4H3,(H2,27,28,32)(H2,30,31,33)/b22-20?,29-15+
• InChIKey: OMAFKACABBXBKY-RWHREPNXSA-N
• XLogP: 3.80
• TPSA: 165.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?

The IUPAC name of 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea (CID 163886557) is 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea.

What is the SMILES notation for 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?

The canonical SMILES for 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea is CC(C)(C)/N=C/C(=C(N)c1ccnc(N)n1)c1cccc(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)c1.

What is the InChIKey of 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?

The InChIKey is OMAFKACABBXBKY-RWHREPNXSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-25(2,3)29-15-20(22(26)21-12-13-28-23(27)32-21)16-6-5-7-18(14-16)31-24(33)30-17-8-10-19(11-9-17)36(4,34)35/h5-15H,26H2,1-4H3,(H2,27,28,32)(H2,30,31,33)/b22-20?,29-15+.

What are the key properties of 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?

1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea has a molecular weight of 507.62 g/mol, XLogP of 3.80, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 163886557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).