1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

C23H23N7O2 — CID 47050348

About 1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 47050348) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
• PubChem CID: 47050348
• Molecular Formula: C23H23N7O2
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.19
• IUPAC Name: 1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
• SMILES: CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)Nc1cccc(Cn2cccnc2=O)c1
• InChI: InChI=1S/C23H23N7O2/c1-17(19-7-9-21(10-8-19)30-16-24-15-26-30)28(2)23(32)27-20-6-3-5-18(13-20)14-29-12-4-11-25-22(29)31/h3-13,15-17H,14H2,1-2H3,(H,27,32)
• InChIKey: IODZMMANCPWDDR-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?

The IUPAC name of 1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 47050348) is 1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

What is the SMILES notation for 1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?

The canonical SMILES for 1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)Nc1cccc(Cn2cccnc2=O)c1.

What is the InChIKey of 1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?

The InChIKey is IODZMMANCPWDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-17(19-7-9-21(10-8-19)30-16-24-15-26-30)28(2)23(32)27-20-6-3-5-18(13-20)14-29-12-4-11-25-22(29)31/h3-13,15-17H,14H2,1-2H3,(H,27,32).

What are the key properties of 1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?

1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 429.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 47050348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).