1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea

C34H31N5O2 — CID 146792793

About 1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea

1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea (PubChem CID 146792793) has the molecular formula C34H31N5O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea
• PubChem CID: 146792793
• Molecular Formula: C34H31N5O2
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.25
• IUPAC Name: 1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea
• SMILES: CC1C=CC(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(-c5ccccc5)c34)cc2)=CC1
• InChI: InChI=1S/C34H31N5O2/c1-23-12-16-27(17-13-23)38-34(40)39-28-18-14-24(15-19-28)20-21-35-32-30-29(25-8-4-2-5-9-25)31(26-10-6-3-7-11-26)41-33(30)37-22-36-32/h2-12,14-19,22-23H,13,20-21H2,1H3,(H,35,36,37)(H2,38,39,40)
• InChIKey: RWDYHTPRZBJWFG-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 92.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea?

The IUPAC name of 1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea (CID 146792793) is 1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea.

What is the SMILES notation for 1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea?

The canonical SMILES for 1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea is CC1C=CC(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(-c5ccccc5)c34)cc2)=CC1.

What is the InChIKey of 1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea?

The InChIKey is RWDYHTPRZBJWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O2/c1-23-12-16-27(17-13-23)38-34(40)39-28-18-14-24(15-19-28)20-21-35-32-30-29(25-8-4-2-5-9-25)31(26-10-6-3-7-11-26)41-33(30)37-22-36-32/h2-12,14-19,22-23H,13,20-21H2,1H3,(H,35,36,37)(H2,38,39,40).

What are the key properties of 1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea?

1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea has a molecular weight of 541.66 g/mol, XLogP of 7.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(4-methylcyclohexa-1,5-dien-1-yl)urea is sourced from PubChem (CID 146792793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).