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

C22H31N7OS — CID 100776765

IUPAC1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
SMILESCOCCNC(=S)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C22H31N7OS/c1-30-16-9-23-22(31)26-21-24-19(28-10-5-6-11-28)17-20(25-21)29-14-12-27(13-15-29)18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-16H2,1H3,(H2,23,24,25,26,31)
InChIKeyJTXFTXDNBWCMDP-UHFFFAOYSA-N
MW441.61 g/mol
LogP2.34
Rot. Bonds7

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

1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 100776765) has the molecular formula C22H31N7OS and a molecular weight of 441.61 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
PubChem CID100776765
Molecular FormulaC22H31N7OS
Molecular Weight441.61 g/mol
Exact Mass441.23
IUPAC Name1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
SMILESCOCCNC(=S)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C22H31N7OS/c1-30-16-9-23-22(31)26-21-24-19(28-10-5-6-11-28)17-20(25-21)29-14-12-27(13-15-29)18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-16H2,1H3,(H2,23,24,25,26,31)
InChIKeyJTXFTXDNBWCMDP-UHFFFAOYSA-N
XLogP2.34
TPSA68.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776970
1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100777403
1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100777289
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776767
1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100773218
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776761
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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776932
1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133254329
1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133254332
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776915
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-propylthiourea
CID 100774926

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (CID 100776765) is 1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is COCCNC(=S)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The InChIKey is JTXFTXDNBWCMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7OS/c1-30-16-9-23-22(31)26-21-24-19(28-10-5-6-11-28)17-20(25-21)29-14-12-27(13-15-29)18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-16H2,1H3,(H2,23,24,25,26,31).
What are the key properties of 1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 441.61 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100776765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).