1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea

C21H36N6OS — CID 100777257

IUPAC1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCC(C)CC2)n1
InChIInChI=1S/C21H36N6OS/c1-16-5-10-26(11-6-16)18-15-19(27-12-7-17(2)8-13-27)24-20(23-18)25-21(29)22-9-4-14-28-3/h15-17H,4-14H2,1-3H3,(H2,22,23,24,25,29)
InChIKeyNLLFILHFMYSORR-UHFFFAOYSA-N
MW420.63 g/mol
LogP3.27
Rot. Bonds7

About 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea

1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea (PubChem CID 100777257) has the molecular formula C21H36N6OS and a molecular weight of 420.63 g/mol. Its IUPAC name is 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
PubChem CID100777257
Molecular FormulaC21H36N6OS
Molecular Weight420.63 g/mol
Exact Mass420.27
IUPAC Name1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCC(C)CC2)n1
InChIInChI=1S/C21H36N6OS/c1-16-5-10-26(11-6-16)18-15-19(27-12-7-17(2)8-13-27)24-20(23-18)25-21(29)22-9-4-14-28-3/h15-17H,4-14H2,1-3H3,(H2,22,23,24,25,29)
InChIKeyNLLFILHFMYSORR-UHFFFAOYSA-N
XLogP3.27
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 53.27
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-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100777262
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-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 133254361
1-(3-methoxypropyl)-3-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125049254
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776761
1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100777289
1-[4-(azepan-1-yl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776932
1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776970
1-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785393
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea
CID 100777462
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775821
1-ethyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100773876

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea (CID 100777257) is 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCC(C)CC2)n1.
What is the InChIKey of 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea?
The InChIKey is NLLFILHFMYSORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6OS/c1-16-5-10-26(11-6-16)18-15-19(27-12-7-17(2)8-13-27)24-20(23-18)25-21(29)22-9-4-14-28-3/h15-17H,4-14H2,1-3H3,(H2,22,23,24,25,29).
What are the key properties of 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea?
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea has a molecular weight of 420.63 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 100777257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).