1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

C20H28N6OS — CID 100777403

IUPAC1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESCOCCCNC(=S)Nc1nc(C)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C20H28N6OS/c1-16-15-18(23-19(22-16)24-20(28)21-9-6-14-27-2)26-12-10-25(11-13-26)17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14H2,1-2H3,(H2,21,22,23,24,28)
InChIKeyWUGVEGRGJYOSHS-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.43
Rot. Bonds7

About 1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100777403) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID100777403
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Name1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESCOCCCNC(=S)Nc1nc(C)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C20H28N6OS/c1-16-15-18(23-19(22-16)24-20(28)21-9-6-14-27-2)26-12-10-25(11-13-26)17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14H2,1-2H3,(H2,21,22,23,24,28)
InChIKeyWUGVEGRGJYOSHS-UHFFFAOYSA-N
XLogP2.43
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.43
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-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-propylthiourea
CID 100774926
1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100776765
1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100777289
1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100783061
1-(3-methoxypropyl)-3-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125049254
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782486
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 100777257
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea
CID 100777462
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785160
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100786048
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 133254355
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea
CID 100774446

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 100777403) is 1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is COCCCNC(=S)Nc1nc(C)cc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is WUGVEGRGJYOSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-16-15-18(23-19(22-16)24-20(28)21-9-6-14-27-2)26-12-10-25(11-13-26)17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14H2,1-2H3,(H2,21,22,23,24,28).
What are the key properties of 1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 400.55 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100777403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).