1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea

C25H23N11O — CID 146310767

About 1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea

1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea (PubChem CID 146310767) has the molecular formula C25H23N11O and a molecular weight of 493.54 g/mol. Its IUPAC name is 1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea.

Molecular Properties

• Compound Name: 1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea
• PubChem CID: 146310767
• Molecular Formula: C25H23N11O
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.21
• IUPAC Name: 1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea
• SMILES: CCN(Cc1ccccc1)c1nc(NC(=O)Nc2cncnc2)cc(-c2ccccc2-c2nn[nH]n2)n1
• InChI: InChI=1S/C25H23N11O/c1-2-36(15-17-8-4-3-5-9-17)24-29-21(19-10-6-7-11-20(19)23-32-34-35-33-23)12-22(30-24)31-25(37)28-18-13-26-16-27-14-18/h3-14,16H,2,15H2,1H3,(H,32,33,34,35)(H2,28,29,30,31,37)
• InChIKey: WKMXAWXAKJCPFF-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 150.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea?

The IUPAC name of 1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea (CID 146310767) is 1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea.

What is the SMILES notation for 1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea?

The canonical SMILES for 1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea is CCN(Cc1ccccc1)c1nc(NC(=O)Nc2cncnc2)cc(-c2ccccc2-c2nn[nH]n2)n1.

What is the InChIKey of 1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea?

The InChIKey is WKMXAWXAKJCPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N11O/c1-2-36(15-17-8-4-3-5-9-17)24-29-21(19-10-6-7-11-20(19)23-32-34-35-33-23)12-22(30-24)31-25(37)28-18-13-26-16-27-14-18/h3-14,16H,2,15H2,1H3,(H,32,33,34,35)(H2,28,29,30,31,37).

What are the key properties of 1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea?

1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea has a molecular weight of 493.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[benzyl(ethyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylurea is sourced from PubChem (CID 146310767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).