1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C22H36N6OS — CID 125046325

IUPAC1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NC[C@H]3CCCO3)n2)CC1
InChIInChI=1S/C22H36N6OS/c1-16-7-10-27(11-8-16)19-13-20(28-9-3-5-17(2)15-28)25-21(24-19)26-22(30)23-14-18-6-4-12-29-18/h13,16-18H,3-12,14-15H2,1-2H3,(H2,23,24,25,26,30)/t17-,18-/m1/s1
InChIKeyNVLZKTBTXISQMO-QZTJIDSGSA-N
MW432.64 g/mol
LogP3.41
Rot. Bonds5

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

1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 125046325) has the molecular formula C22H36N6OS and a molecular weight of 432.64 g/mol. Its IUPAC name is 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID125046325
Molecular FormulaC22H36N6OS
Molecular Weight432.64 g/mol
Exact Mass432.27
IUPAC Name1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NC[C@H]3CCCO3)n2)CC1
InChIInChI=1S/C22H36N6OS/c1-16-7-10-27(11-8-16)19-13-20(28-9-3-5-17(2)15-28)25-21(24-19)26-22(30)23-14-18-6-4-12-29-18/h13,16-18H,3-12,14-15H2,1-2H3,(H2,23,24,25,26,30)/t17-,18-/m1/s1
InChIKeyNVLZKTBTXISQMO-QZTJIDSGSA-N
XLogP3.41
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 53.41
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-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778193
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778032
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 125047069
1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 125047108
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778228
1-[[(2S)-oxolan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100777946
1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254489
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-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100777951
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 125046608
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100777970
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 125046325) is 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is CC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NC[C@H]3CCCO3)n2)CC1.
What is the InChIKey of 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is NVLZKTBTXISQMO-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H36N6OS/c1-16-7-10-27(11-8-16)19-13-20(28-9-3-5-17(2)15-28)25-21(24-19)26-22(30)23-14-18-6-4-12-29-18/h13,16-18H,3-12,14-15H2,1-2H3,(H2,23,24,25,26,30)/t17-,18-/m1/s1.
What are the key properties of 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 432.64 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 125046325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).