1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea

C27H30ClN5O2S — CID 100787543

IUPAC1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
SMILESS=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1
InChIInChI=1S/C27H30ClN5O2S/c28-21-8-6-7-20(17-21)27(11-4-5-12-27)19-29-26(36)32-25-30-23(33-13-15-34-16-14-33)18-24(31-25)35-22-9-2-1-3-10-22/h1-3,6-10,17-18H,4-5,11-16,19H2,(H2,29,30,31,32,36)
InChIKeyQYLYXTRZIOZRFV-UHFFFAOYSA-N
MW524.09 g/mol
LogP5.56
Rot. Bonds7

About 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea

1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea (PubChem CID 100787543) has the molecular formula C27H30ClN5O2S and a molecular weight of 524.09 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
PubChem CID100787543
Molecular FormulaC27H30ClN5O2S
Molecular Weight524.09 g/mol
Exact Mass523.18
IUPAC Name1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
SMILESS=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1
InChIInChI=1S/C27H30ClN5O2S/c28-21-8-6-7-20(17-21)27(11-4-5-12-27)19-29-26(36)32-25-30-23(33-13-15-34-16-14-33)18-24(31-25)35-22-9-2-1-3-10-22/h1-3,6-10,17-18H,4-5,11-16,19H2,(H2,29,30,31,32,36)
InChIKeyQYLYXTRZIOZRFV-UHFFFAOYSA-N
XLogP5.56
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.09
LogP ≤ 55.56
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-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
CID 100788261
1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100788580
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea
CID 100787675
1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786274
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100789777
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787867
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-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100787646
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133179395
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 100786696
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 100790039

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea?
The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea (CID 100787543) is 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea is S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea?
The InChIKey is QYLYXTRZIOZRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2S/c28-21-8-6-7-20(17-21)27(11-4-5-12-27)19-29-26(36)32-25-30-23(33-13-15-34-16-14-33)18-24(31-25)35-22-9-2-1-3-10-22/h1-3,6-10,17-18H,4-5,11-16,19H2,(H2,29,30,31,32,36).
What are the key properties of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea?
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea has a molecular weight of 524.09 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea is sourced from PubChem (CID 100787543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).