1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea

C24H30N6O4S — CID 59380102

About 1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea

1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 59380102) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is 1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
• PubChem CID: 59380102
• Molecular Formula: C24H30N6O4S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.20
• IUPAC Name: 1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(-c2nc(CS(O)(O)c3ccncc3)cc(N3CCOC[C@@H]3C)n2)cc1
• InChI: InChI=1S/C24H30N6O4S/c1-3-26-24(31)28-19-6-4-18(5-7-19)23-27-20(16-35(32,33)21-8-10-25-11-9-21)14-22(29-23)30-12-13-34-15-17(30)2/h4-11,14,17,32-33H,3,12-13,15-16H2,1-2H3,(H2,26,28,31)/t17-/m0/s1
• InChIKey: NJAOMEPAFBVDCC-KRWDZBQOSA-N
• XLogP: 4.21
• TPSA: 132.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea?

The IUPAC name of 1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea (CID 59380102) is 1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc(CS(O)(O)c3ccncc3)cc(N3CCOC[C@@H]3C)n2)cc1.

What is the InChIKey of 1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea?

The InChIKey is NJAOMEPAFBVDCC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-3-26-24(31)28-19-6-4-18(5-7-19)23-27-20(16-35(32,33)21-8-10-25-11-9-21)14-22(29-23)30-12-13-34-15-17(30)2/h4-11,14,17,32-33H,3,12-13,15-16H2,1-2H3,(H2,26,28,31)/t17-/m0/s1.

What are the key properties of 1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea?

1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea has a molecular weight of 498.61 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 59380102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).