4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride

C28H37ClN6O4S — CID 11642794

About 4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride

4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride (PubChem CID 11642794) has the molecular formula C28H37ClN6O4S and a molecular weight of 589.16 g/mol. Its IUPAC name is 4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride
• PubChem CID: 11642794
• Molecular Formula: C28H37ClN6O4S
• Molecular Weight: 589.16 g/mol
• Exact Mass: 588.23
• IUPAC Name: 4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride
• SMILES: Cc1cccc(-n2c(-c3ccnc(NC4CCC(N5CCCS5(=O)=O)CC4)n3)cn(C3CCOCC3)c2=O)c1.Cl
• InChI: InChI=1S/C28H36N6O4S.ClH/c1-20-4-2-5-24(18-20)34-26(19-32(28(34)35)22-11-15-38-16-12-22)25-10-13-29-27(31-25)30-21-6-8-23(9-7-21)33-14-3-17-39(33,36)37;/h2,4-5,10,13,18-19,21-23H,3,6-9,11-12,14-17H2,1H3,(H,29,30,31);1H
• InChIKey: INCBLXFJAFOXRD-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.16
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride?

The IUPAC name of 4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride (CID 11642794) is 4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride.

What is the SMILES notation for 4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride?

The canonical SMILES for 4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride is Cc1cccc(-n2c(-c3ccnc(NC4CCC(N5CCCS5(=O)=O)CC4)n3)cn(C3CCOCC3)c2=O)c1.Cl.

What is the InChIKey of 4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride?

The InChIKey is INCBLXFJAFOXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4S.ClH/c1-20-4-2-5-24(18-20)34-26(19-32(28(34)35)22-11-15-38-16-12-22)25-10-13-29-27(31-25)30-21-6-8-23(9-7-21)33-14-3-17-39(33,36)37;/h2,4-5,10,13,18-19,21-23H,3,6-9,11-12,14-17H2,1H3,(H,29,30,31);1H.

What are the key properties of 4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride?

4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride has a molecular weight of 589.16 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride is sourced from PubChem (CID 11642794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).