1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea

C26H35FN6O2S — CID 100788935

IUPAC1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
SMILESFc1ccc(C2(CNC(=S)Nc3nc(N4CCOCC4)cc(N4CCOCC4)n3)CCCCC2)cc1
InChIInChI=1S/C26H35FN6O2S/c27-21-6-4-20(5-7-21)26(8-2-1-3-9-26)19-28-25(36)31-24-29-22(32-10-14-34-15-11-32)18-23(30-24)33-12-16-35-17-13-33/h4-7,18H,1-3,8-17,19H2,(H2,28,29,30,31,36)
InChIKeyCEHJCRPZQQXFRX-UHFFFAOYSA-N
MW514.67 g/mol
LogP3.48
Rot. Bonds6

About 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea

1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea (PubChem CID 100788935) has the molecular formula C26H35FN6O2S and a molecular weight of 514.67 g/mol. Its IUPAC name is 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
PubChem CID100788935
Molecular FormulaC26H35FN6O2S
Molecular Weight514.67 g/mol
Exact Mass514.25
IUPAC Name1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
SMILESFc1ccc(C2(CNC(=S)Nc3nc(N4CCOCC4)cc(N4CCOCC4)n3)CCCCC2)cc1
InChIInChI=1S/C26H35FN6O2S/c27-21-6-4-20(5-7-21)26(8-2-1-3-9-26)19-28-25(36)31-24-29-22(32-10-14-34-15-11-32)18-23(30-24)33-12-16-35-17-13-33/h4-7,18H,1-3,8-17,19H2,(H2,28,29,30,31,36)
InChIKeyCEHJCRPZQQXFRX-UHFFFAOYSA-N
XLogP3.48
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790073
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 100790102
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787867
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100786669
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787213
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788924
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100790053
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 100790140
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100789513
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 133179045
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133178891
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100789037

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
The IUPAC name of 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea (CID 100788935) is 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea.
What is the SMILES notation for 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
The canonical SMILES for 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea is Fc1ccc(C2(CNC(=S)Nc3nc(N4CCOCC4)cc(N4CCOCC4)n3)CCCCC2)cc1.
What is the InChIKey of 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
The InChIKey is CEHJCRPZQQXFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O2S/c27-21-6-4-20(5-7-21)26(8-2-1-3-9-26)19-28-25(36)31-24-29-22(32-10-14-34-15-11-32)18-23(30-24)33-12-16-35-17-13-33/h4-7,18H,1-3,8-17,19H2,(H2,28,29,30,31,36).
What are the key properties of 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea has a molecular weight of 514.67 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea is sourced from PubChem (CID 100788935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).