1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea

C24H29N5O3 — CID 69211666

About 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea

1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea (PubChem CID 69211666) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea
• PubChem CID: 69211666
• Molecular Formula: C24H29N5O3
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.23
• IUPAC Name: 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea
• SMILES: COc1ccc(N(C(=O)Nc2ccc(C)cc2)c2ccnc(NC(C)C(C)(C)O)n2)cc1
• InChI: InChI=1S/C24H29N5O3/c1-16-6-8-18(9-7-16)27-23(30)29(19-10-12-20(32-5)13-11-19)21-14-15-25-22(28-21)26-17(2)24(3,4)31/h6-15,17,31H,1-5H3,(H,27,30)(H,25,26,28)
• InChIKey: JZSMGXSJJKSAEY-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea?

The IUPAC name of 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea (CID 69211666) is 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea is COc1ccc(N(C(=O)Nc2ccc(C)cc2)c2ccnc(NC(C)C(C)(C)O)n2)cc1.

What is the InChIKey of 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea?

The InChIKey is JZSMGXSJJKSAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-16-6-8-18(9-7-16)27-23(30)29(19-10-12-20(32-5)13-11-19)21-14-15-25-22(28-21)26-17(2)24(3,4)31/h6-15,17,31H,1-5H3,(H,27,30)(H,25,26,28).

What are the key properties of 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea?

1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea has a molecular weight of 435.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 69211666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).