1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea

C28H34N6OS — CID 100784112

IUPAC1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESCC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccc(N4CCCC4)cc3)n2)CC1
InChIInChI=1S/C28H34N6OS/c1-21-13-17-34(18-14-21)25-19-26(35-24-7-3-2-4-8-24)31-27(30-25)32-28(36)29-20-22-9-11-23(12-10-22)33-15-5-6-16-33/h2-4,7-12,19,21H,5-6,13-18,20H2,1H3,(H2,29,30,31,32,36)
InChIKeyYEFXUXVYDJEMBG-UHFFFAOYSA-N
MW502.69 g/mol
LogP5.59
Rot. Bonds7

About 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea

1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (PubChem CID 100784112) has the molecular formula C28H34N6OS and a molecular weight of 502.69 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
PubChem CID100784112
Molecular FormulaC28H34N6OS
Molecular Weight502.69 g/mol
Exact Mass502.25
IUPAC Name1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESCC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccc(N4CCCC4)cc3)n2)CC1
InChIInChI=1S/C28H34N6OS/c1-21-13-17-34(18-14-21)25-19-26(35-24-7-3-2-4-8-24)31-27(30-25)32-28(36)29-20-22-9-11-23(12-10-22)33-15-5-6-16-33/h2-4,7-12,19,21H,5-6,13-18,20H2,1H3,(H2,29,30,31,32,36)
InChIKeyYEFXUXVYDJEMBG-UHFFFAOYSA-N
XLogP5.59
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783775
1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779508
1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197337
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197312
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197315
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783880
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197314
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197324
1-ethyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100774150
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197317
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea
CID 125048115
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 100786696

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The IUPAC name of 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (CID 100784112) is 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is CC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCc3ccc(N4CCCC4)cc3)n2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The InChIKey is YEFXUXVYDJEMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6OS/c1-21-13-17-34(18-14-21)25-19-26(35-24-7-3-2-4-8-24)31-27(30-25)32-28(36)29-20-22-9-11-23(12-10-22)33-15-5-6-16-33/h2-4,7-12,19,21H,5-6,13-18,20H2,1H3,(H2,29,30,31,32,36).
What are the key properties of 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea has a molecular weight of 502.69 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 100784112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).