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

C26H37N7OS — CID 133254489

IUPAC1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCC3CCCO3)n2)CC1
InChIInChI=1S/C26H37N7OS/c1-20-9-11-32(12-10-20)23-18-24(33-15-13-31(14-16-33)21-6-3-2-4-7-21)29-25(28-23)30-26(35)27-19-22-8-5-17-34-22/h2-4,6-7,18,20,22H,5,8-17,19H2,1H3,(H2,27,28,29,30,35)
InChIKeyOIPFYXUSQNENIK-UHFFFAOYSA-N
MW495.70 g/mol
LogP3.50
Rot. Bonds6

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

1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 133254489) has the molecular formula C26H37N7OS and a molecular weight of 495.70 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID133254489
Molecular FormulaC26H37N7OS
Molecular Weight495.70 g/mol
Exact Mass495.28
IUPAC Name1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCC3CCCO3)n2)CC1
InChIInChI=1S/C26H37N7OS/c1-20-9-11-32(12-10-20)23-18-24(33-15-13-31(14-16-33)21-6-3-2-4-7-21)29-25(28-23)30-26(35)27-19-22-8-5-17-34-22/h2-4,6-7,18,20,22H,5,8-17,19H2,1H3,(H2,27,28,29,30,35)
InChIKeyOIPFYXUSQNENIK-UHFFFAOYSA-N
XLogP3.50
TPSA68.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.70
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254511
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254512
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778160
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 125046325
1-[[(2S)-oxolan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100777946
1-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100777951
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778104
1-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254494
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 125047069
1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778265
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778032
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778193

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea (CID 133254489) is 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea is CC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCC3CCCO3)n2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is OIPFYXUSQNENIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7OS/c1-20-9-11-32(12-10-20)23-18-24(33-15-13-31(14-16-33)21-6-3-2-4-7-21)29-25(28-23)30-26(35)27-19-22-8-5-17-34-22/h2-4,6-7,18,20,22H,5,8-17,19H2,1H3,(H2,27,28,29,30,35).
What are the key properties of 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea?
1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 495.70 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 133254489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).