1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea

C20H27N7S — CID 100773218

IUPAC1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
SMILESCNC(=S)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C20H27N7S/c1-21-20(28)24-19-22-17(26-9-5-6-10-26)15-18(23-19)27-13-11-25(12-14-27)16-7-3-2-4-8-16/h2-4,7-8,15H,5-6,9-14H2,1H3,(H2,21,22,23,24,28)
InChIKeyOOOXOWIQTWTUKX-UHFFFAOYSA-N
MW397.55 g/mol
LogP2.32
Rot. Bonds4

About 1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea

1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 100773218) has the molecular formula C20H27N7S and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
PubChem CID100773218
Molecular FormulaC20H27N7S
Molecular Weight397.55 g/mol
Exact Mass397.20
IUPAC Name1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
SMILESCNC(=S)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C20H27N7S/c1-21-20(28)24-19-22-17(26-9-5-6-10-26)15-18(23-19)27-13-11-25(12-14-27)16-7-3-2-4-8-16/h2-4,7-8,15H,5-6,9-14H2,1H3,(H2,21,22,23,24,28)
InChIKeyOOOXOWIQTWTUKX-UHFFFAOYSA-N
XLogP2.32
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 52.32
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-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100784674
1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100776765
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea
CID 100773732
1-[(1-phenylcyclopentyl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786268
1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783775
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787979
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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea
CID 100773271
1-methyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 125048674
1-cyclohexyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791007
1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 133260738
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (CID 100773218) is 1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is CNC(=S)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The InChIKey is OOOXOWIQTWTUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7S/c1-21-20(28)24-19-22-17(26-9-5-6-10-26)15-18(23-19)27-13-11-25(12-14-27)16-7-3-2-4-8-16/h2-4,7-8,15H,5-6,9-14H2,1H3,(H2,21,22,23,24,28).
What are the key properties of 1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 397.55 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100773218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).