1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea

C15H25N5O2S — CID 100776717

IUPAC1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
SMILESCOCCNC(=S)Nc1nc(OC)cc(N2CCCC[C@@H]2C)n1
InChIInChI=1S/C15H25N5O2S/c1-11-6-4-5-8-20(11)12-10-13(22-3)18-14(17-12)19-15(23)16-7-9-21-2/h10-11H,4-9H2,1-3H3,(H2,16,17,18,19,23)/t11-/m0/s1
InChIKeyFGBAVFODMYFQOP-NSHDSACASA-N
MW339.47 g/mol
LogP1.80
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea

1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (PubChem CID 100776717) has the molecular formula C15H25N5O2S and a molecular weight of 339.47 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
PubChem CID100776717
Molecular FormulaC15H25N5O2S
Molecular Weight339.47 g/mol
Exact Mass339.17
IUPAC Name1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
SMILESCOCCNC(=S)Nc1nc(OC)cc(N2CCCC[C@@H]2C)n1
InChIInChI=1S/C15H25N5O2S/c1-11-6-4-5-8-20(11)12-10-13(22-3)18-14(17-12)19-15(23)16-7-9-21-2/h10-11H,4-9H2,1-3H3,(H2,16,17,18,19,23)/t11-/m0/s1
InChIKeyFGBAVFODMYFQOP-NSHDSACASA-N
XLogP1.80
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133254329
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776915
1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133254332
1-(2-methoxyethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 125049264
1-(2-methoxyethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125049132
1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 125047851
1-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 133254398
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133197166
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047117
1-[(4-fluorophenyl)methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045782
1-cycloheptyl-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045942
1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100777262

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (CID 100776717) is 1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is COCCNC(=S)Nc1nc(OC)cc(N2CCCC[C@@H]2C)n1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The InChIKey is FGBAVFODMYFQOP-NSHDSACASA-N. The full InChI is InChI=1S/C15H25N5O2S/c1-11-6-4-5-8-20(11)12-10-13(22-3)18-14(17-12)19-15(23)16-7-9-21-2/h10-11H,4-9H2,1-3H3,(H2,16,17,18,19,23)/t11-/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea has a molecular weight of 339.47 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100776717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).