1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea

C37H42N6O5 — CID 24876324

About 1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea

1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea (PubChem CID 24876324) has the molecular formula C37H42N6O5 and a molecular weight of 650.78 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea
• PubChem CID: 24876324
• Molecular Formula: C37H42N6O5
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.32
• IUPAC Name: 1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea
• SMILES: CCc1c(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(OC)c2)ncn(Cc2ccc(OC)cc2)c1=O
• InChI: InChI=1S/C37H42N6O5/c1-7-31-34(39-24-42(35(31)44)22-25-15-17-29(46-5)18-16-25)48-23-27-12-9-8-11-26(27)21-38-36(45)40-33-20-32(37(2,3)4)41-43(33)28-13-10-14-30(19-28)47-6/h8-20,24H,7,21-23H2,1-6H3,(H2,38,40,45)
• InChIKey: AZJTWNFHGJQTOJ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 121.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea (CID 24876324) is 1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea is CCc1c(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(OC)c2)ncn(Cc2ccc(OC)cc2)c1=O.

What is the InChIKey of 1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea?

The InChIKey is AZJTWNFHGJQTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O5/c1-7-31-34(39-24-42(35(31)44)22-25-15-17-29(46-5)18-16-25)48-23-27-12-9-8-11-26(27)21-38-36(45)40-33-20-32(37(2,3)4)41-43(33)28-13-10-14-30(19-28)47-6/h8-20,24H,7,21-23H2,1-6H3,(H2,38,40,45).

What are the key properties of 1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea?

1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea has a molecular weight of 650.78 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea is sourced from PubChem (CID 24876324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).