1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea

C23H28N6O4S2 — CID 57462731

About 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea (PubChem CID 57462731) has the molecular formula C23H28N6O4S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 57462731
• Molecular Formula: C23H28N6O4S2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)c3nc(C)cs3)cc(N3CCOC[C@@H]3C)n2)cc1
• InChI: InChI=1S/C23H28N6O4S2/c1-4-24-22(30)27-18-7-5-17(6-8-18)21-26-19(14-35(31,32)23-25-15(2)13-34-23)11-20(28-21)29-9-10-33-12-16(29)3/h5-8,11,13,16H,4,9-10,12,14H2,1-3H3,(H2,24,27,30)/t16-/m0/s1
• InChIKey: APKBOZLRVBRBFW-INIZCTEOSA-N
• XLogP: 3.25
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea (CID 57462731) is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)c3nc(C)cs3)cc(N3CCOC[C@@H]3C)n2)cc1.

What is the InChIKey of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea?

The InChIKey is APKBOZLRVBRBFW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N6O4S2/c1-4-24-22(30)27-18-7-5-17(6-8-18)21-26-19(14-35(31,32)23-25-15(2)13-34-23)11-20(28-21)29-9-10-33-12-16(29)3/h5-8,11,13,16H,4,9-10,12,14H2,1-3H3,(H2,24,27,30)/t16-/m0/s1.

What are the key properties of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea?

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea has a molecular weight of 516.65 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 57462731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).