1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea

C22H29F2N5O4S — CID 57427699

About 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea

1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 57427699) has the molecular formula C22H29F2N5O4S and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea
• PubChem CID: 57427699
• Molecular Formula: C22H29F2N5O4S
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.19
• IUPAC Name: 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1c(F)cc(-c2nc(N3CCOC[C@@H]3C)cc(C(C)(C)S(C)(=O)=O)n2)cc1F
• InChI: InChI=1S/C22H29F2N5O4S/c1-6-25-21(30)28-19-15(23)9-14(10-16(19)24)20-26-17(22(3,4)34(5,31)32)11-18(27-20)29-7-8-33-12-13(29)2/h9-11,13H,6-8,12H2,1-5H3,(H2,25,28,30)/t13-/m0/s1
• InChIKey: UQJJNWKANQMCTA-ZDUSSCGKSA-N
• XLogP: 3.07
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea?

The IUPAC name of 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea (CID 57427699) is 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1c(F)cc(-c2nc(N3CCOC[C@@H]3C)cc(C(C)(C)S(C)(=O)=O)n2)cc1F.

What is the InChIKey of 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea?

The InChIKey is UQJJNWKANQMCTA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H29F2N5O4S/c1-6-25-21(30)28-19-15(23)9-14(10-16(19)24)20-26-17(22(3,4)34(5,31)32)11-18(27-20)29-7-8-33-12-13(29)2/h9-11,13H,6-8,12H2,1-5H3,(H2,25,28,30)/t13-/m0/s1.

What are the key properties of 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea?

1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea has a molecular weight of 497.57 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 57427699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).