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

C26H35ClN6O2S — CID 100789513

IUPAC1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(N2CCCCC2)cc(N2CCOCC2)n1
InChIInChI=1S/C26H35ClN6O2S/c27-21-6-4-20(5-7-21)26(8-14-34-15-9-26)19-28-25(36)31-24-29-22(32-10-2-1-3-11-32)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)
InChIKeyRGYJQGXNTDMRKH-UHFFFAOYSA-N
MW531.13 g/mol
LogP3.99
Rot. Bonds6

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

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea (PubChem CID 100789513) has the molecular formula C26H35ClN6O2S and a molecular weight of 531.13 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea
PubChem CID100789513
Molecular FormulaC26H35ClN6O2S
Molecular Weight531.13 g/mol
Exact Mass530.22
IUPAC Name1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(N2CCCCC2)cc(N2CCOCC2)n1
InChIInChI=1S/C26H35ClN6O2S/c27-21-6-4-20(5-7-21)26(8-14-34-15-9-26)19-28-25(36)31-24-29-22(32-10-2-1-3-11-32)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)
InChIKeyRGYJQGXNTDMRKH-UHFFFAOYSA-N
XLogP3.99
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.13
LogP ≤ 53.99
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-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100786669
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100789724
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-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133178963
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-[[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-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100789694
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100789777
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100786639
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100788231
1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100788580

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea (CID 100789513) is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea is S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(N2CCCCC2)cc(N2CCOCC2)n1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea?
The InChIKey is RGYJQGXNTDMRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN6O2S/c27-21-6-4-20(5-7-21)26(8-14-34-15-9-26)19-28-25(36)31-24-29-22(32-10-2-1-3-11-32)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-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea?
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea has a molecular weight of 531.13 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100789513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).