1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea

C18H30N6OS — CID 133254329

IUPAC1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
SMILESCOCCNC(=S)Nc1nc(N2CCCC2)cc(N2CCCCC2C)n1
InChIInChI=1S/C18H30N6OS/c1-14-7-3-4-11-24(14)16-13-15(23-9-5-6-10-23)20-17(21-16)22-18(26)19-8-12-25-2/h13-14H,3-12H2,1-2H3,(H2,19,20,21,22,26)
InChIKeyGBPOSGUXIARJFE-UHFFFAOYSA-N
MW378.55 g/mol
LogP2.39
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea

1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 133254329) has the molecular formula C18H30N6OS and a molecular weight of 378.55 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
PubChem CID133254329
Molecular FormulaC18H30N6OS
Molecular Weight378.55 g/mol
Exact Mass378.22
IUPAC Name1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
SMILESCOCCNC(=S)Nc1nc(N2CCCC2)cc(N2CCCCC2C)n1
InChIInChI=1S/C18H30N6OS/c1-14-7-3-4-11-24(14)16-13-15(23-9-5-6-10-23)20-17(21-16)22-18(26)19-8-12-25-2/h13-14H,3-12H2,1-2H3,(H2,19,20,21,22,26)
InChIKeyGBPOSGUXIARJFE-UHFFFAOYSA-N
XLogP2.39
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 52.39
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-[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-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125049132
1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100776717
1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100777262
1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776970
1-(2-methoxyethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 125049264
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776761
1-[4-(azepan-1-yl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776932
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695
1-ethyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125048480
1-cyclopentyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790659

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (CID 133254329) is 1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is COCCNC(=S)Nc1nc(N2CCCC2)cc(N2CCCCC2C)n1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The InChIKey is GBPOSGUXIARJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6OS/c1-14-7-3-4-11-24(14)16-13-15(23-9-5-6-10-23)20-17(21-16)22-18(26)19-8-12-25-2/h13-14H,3-12H2,1-2H3,(H2,19,20,21,22,26).
What are the key properties of 1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 378.55 g/mol, XLogP of 2.39, 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-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 133254329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).