1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

C23H33N7S — CID 133260738

IUPAC1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCCC2C)n1
InChIInChI=1S/C23H33N7S/c1-3-24-23(31)27-22-25-20(17-21(26-22)30-12-8-7-9-18(30)2)29-15-13-28(14-16-29)19-10-5-4-6-11-19/h4-6,10-11,17-18H,3,7-9,12-16H2,1-2H3,(H2,24,25,26,27,31)
InChIKeyPLYQRQRHRBOYOP-UHFFFAOYSA-N
MW439.63 g/mol
LogP3.49
Rot. Bonds5

About 1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133260738) has the molecular formula C23H33N7S and a molecular weight of 439.63 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID133260738
Molecular FormulaC23H33N7S
Molecular Weight439.63 g/mol
Exact Mass439.25
IUPAC Name1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCCC2C)n1
InChIInChI=1S/C23H33N7S/c1-3-24-23(31)27-22-25-20(17-21(26-22)30-12-8-7-9-18(30)2)29-15-13-28(14-16-29)19-10-5-4-6-11-19/h4-6,10-11,17-18H,3,7-9,12-16H2,1-2H3,(H2,24,25,26,27,31)
InChIKeyPLYQRQRHRBOYOP-UHFFFAOYSA-N
XLogP3.49
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 53.49
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-ethyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125048480
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 125045950
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-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125048113
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea
CID 100774446
1-[(2-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781899
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100789901
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789362
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 133178947
1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133254329
1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100778624
1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100784412

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 133260738) is 1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCCC2C)n1.
What is the InChIKey of 1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is PLYQRQRHRBOYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7S/c1-3-24-23(31)27-22-25-20(17-21(26-22)30-12-8-7-9-18(30)2)29-15-13-28(14-16-29)19-10-5-4-6-11-19/h4-6,10-11,17-18H,3,7-9,12-16H2,1-2H3,(H2,24,25,26,27,31).
What are the key properties of 1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 439.63 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133260738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).