1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one

C26H33N5O3S — CID 58942287

IUPAC1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one
SMILESCc1cccc(-n2c(-c3ccnc(NC4CCC(C)CC4)n3)cn(C3CCS(=O)(=O)CC3)c2=O)c1
InChIInChI=1S/C26H33N5O3S/c1-18-6-8-20(9-7-18)28-25-27-13-10-23(29-25)24-17-30(21-11-14-35(33,34)15-12-21)26(32)31(24)22-5-3-4-19(2)16-22/h3-5,10,13,16-18,20-21H,6-9,11-12,14-15H2,1-2H3,(H,27,28,29)
InChIKeyMSBSYLYJKRJVKE-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.14
Rot. Bonds5

About 1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one

1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one (PubChem CID 58942287) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one
PubChem CID58942287
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one
SMILESCc1cccc(-n2c(-c3ccnc(NC4CCC(C)CC4)n3)cn(C3CCS(=O)(=O)CC3)c2=O)c1
InChIInChI=1S/C26H33N5O3S/c1-18-6-8-20(9-7-18)28-25-27-13-10-23(29-25)24-17-30(21-11-14-35(33,34)15-12-21)26(32)31(24)22-5-3-4-19(2)16-22/h3-5,10,13,16-18,20-21H,6-9,11-12,14-15H2,1-2H3,(H,27,28,29)
InChIKeyMSBSYLYJKRJVKE-UHFFFAOYSA-N
XLogP4.14
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one (CID 58942287) is 1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one is Cc1cccc(-n2c(-c3ccnc(NC4CCC(C)CC4)n3)cn(C3CCS(=O)(=O)CC3)c2=O)c1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one?
The InChIKey is MSBSYLYJKRJVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-18-6-8-20(9-7-18)28-25-27-13-10-23(29-25)24-17-30(21-11-14-35(33,34)15-12-21)26(32)31(24)22-5-3-4-19(2)16-22/h3-5,10,13,16-18,20-21H,6-9,11-12,14-15H2,1-2H3,(H,27,28,29).
What are the key properties of 1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one?
1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one has a molecular weight of 495.65 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one is sourced from PubChem (CID 58942287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).