1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea

C24H35N5O5S — CID 57427793

About 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea

1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (PubChem CID 57427793) has the molecular formula C24H35N5O5S and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
• PubChem CID: 57427793
• Molecular Formula: C24H35N5O5S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.24
• IUPAC Name: 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
• SMILES: CC(C)S(=O)(=O)Cc1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NC(C)(C)CO)cc2)n1
• InChI: InChI=1S/C24H35N5O5S/c1-16(2)35(32,33)14-20-12-21(29-10-11-34-13-17(29)3)27-22(25-20)18-6-8-19(9-7-18)26-23(31)28-24(4,5)15-30/h6-9,12,16-17,30H,10-11,13-15H2,1-5H3,(H2,26,28,31)/t17-/m0/s1
• InChIKey: APCXCZKDYRJHIH-KRWDZBQOSA-N
• XLogP: 2.58
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (CID 57427793) is 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is CC(C)S(=O)(=O)Cc1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NC(C)(C)CO)cc2)n1.

What is the InChIKey of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?

The InChIKey is APCXCZKDYRJHIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H35N5O5S/c1-16(2)35(32,33)14-20-12-21(29-10-11-34-13-17(29)3)27-22(25-20)18-6-8-19(9-7-18)26-23(31)28-24(4,5)15-30/h6-9,12,16-17,30H,10-11,13-15H2,1-5H3,(H2,26,28,31)/t17-/m0/s1.

What are the key properties of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?

1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea has a molecular weight of 505.64 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 57427793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).