1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

C22H25ClF3N5OS — CID 100789694

IUPAC1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESFC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1
InChIInChI=1S/C22H25ClF3N5OS/c23-16-5-3-15(4-6-16)21(7-11-32-12-8-21)14-27-20(33)30-19-28-17(22(24,25)26)13-18(29-19)31-9-1-2-10-31/h3-6,13H,1-2,7-12,14H2,(H2,27,28,29,30,33)
InChIKeyJQTGJOFMFPQKMW-UHFFFAOYSA-N
MW499.99 g/mol
LogP4.78
Rot. Bonds5

About 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100789694) has the molecular formula C22H25ClF3N5OS and a molecular weight of 499.99 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100789694
Molecular FormulaC22H25ClF3N5OS
Molecular Weight499.99 g/mol
Exact Mass499.14
IUPAC Name1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESFC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1
InChIInChI=1S/C22H25ClF3N5OS/c23-16-5-3-15(4-6-16)21(7-11-32-12-8-21)14-27-20(33)30-19-28-17(22(24,25)26)13-18(29-19)31-9-1-2-10-31/h3-6,13H,1-2,7-12,14H2,(H2,27,28,29,30,33)
InChIKeyJQTGJOFMFPQKMW-UHFFFAOYSA-N
XLogP4.78
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.99
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100789513
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100789724
1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100789442
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100786669
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-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100789529
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 133178980
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100786878
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100789777
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100788466
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133178963

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100789694) is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is FC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is JQTGJOFMFPQKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N5OS/c23-16-5-3-15(4-6-16)21(7-11-32-12-8-21)14-27-20(33)30-19-28-17(22(24,25)26)13-18(29-19)31-9-1-2-10-31/h3-6,13H,1-2,7-12,14H2,(H2,27,28,29,30,33).
What are the key properties of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 499.99 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100789694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).