1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea

C26H35ClN6OS — CID 100788580

IUPAC1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1
InChIInChI=1S/C26H35ClN6OS/c27-21-8-6-7-20(17-21)26(9-2-1-3-10-26)19-28-25(35)31-24-29-22(32-11-4-5-12-32)18-23(30-24)33-13-15-34-16-14-33/h6-8,17-18H,1-5,9-16,19H2,(H2,28,29,30,31,35)
InChIKeyTYXFHLAEBTYYBB-UHFFFAOYSA-N
MW515.13 g/mol
LogP4.76
Rot. Bonds6

About 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea

1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea (PubChem CID 100788580) has the molecular formula C26H35ClN6OS and a molecular weight of 515.13 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
PubChem CID100788580
Molecular FormulaC26H35ClN6OS
Molecular Weight515.13 g/mol
Exact Mass514.23
IUPAC Name1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1
InChIInChI=1S/C26H35ClN6OS/c27-21-8-6-7-20(17-21)26(9-2-1-3-10-26)19-28-25(35)31-24-29-22(32-11-4-5-12-32)18-23(30-24)33-13-15-34-16-14-33/h6-8,17-18H,1-5,9-16,19H2,(H2,28,29,30,31,35)
InChIKeyTYXFHLAEBTYYBB-UHFFFAOYSA-N
XLogP4.76
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.13
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100789777
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 100790039
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100787646
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100786669
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133179395
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100787528
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100787523
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
CID 100787543
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787867
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 100789923
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100789513
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100787482

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea (CID 100788580) is 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea is S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The InChIKey is TYXFHLAEBTYYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN6OS/c27-21-8-6-7-20(17-21)26(9-2-1-3-10-26)19-28-25(35)31-24-29-22(32-11-4-5-12-32)18-23(30-24)33-13-15-34-16-14-33/h6-8,17-18H,1-5,9-16,19H2,(H2,28,29,30,31,35).
What are the key properties of 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea has a molecular weight of 515.13 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100788580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).