1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C21H34N6O2S — CID 100778104

IUPAC1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1
InChIInChI=1S/C21H34N6O2S/c1-15-10-16(2)14-27(13-15)19-11-18(26-5-8-28-9-6-26)23-20(24-19)25-21(30)22-12-17-4-3-7-29-17/h11,15-17H,3-10,12-14H2,1-2H3,(H2,22,23,24,25,30)/t15-,16-,17+/m1/s1
InChIKeyBZXSPPXXXLKOLE-ZACQAIPSSA-N
MW434.61 g/mol
LogP2.26
Rot. Bonds5

About 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 100778104) has the molecular formula C21H34N6O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID100778104
Molecular FormulaC21H34N6O2S
Molecular Weight434.61 g/mol
Exact Mass434.25
IUPAC Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1
InChIInChI=1S/C21H34N6O2S/c1-15-10-16(2)14-27(13-15)19-11-18(26-5-8-28-9-6-26)23-20(24-19)25-21(30)22-12-17-4-3-7-29-17/h11,15-17H,3-10,12-14H2,1-2H3,(H2,22,23,24,25,30)/t15-,16-,17+/m1/s1
InChIKeyBZXSPPXXXLKOLE-ZACQAIPSSA-N
XLogP2.26
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 52.26
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-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778228
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 125047069
1-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100777951
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778312
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-[(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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-propylthiourea
CID 100774679
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775794
1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254489
1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 125047108

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 100778104) is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is C[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1.
What is the InChIKey of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is BZXSPPXXXLKOLE-ZACQAIPSSA-N. The full InChI is InChI=1S/C21H34N6O2S/c1-15-10-16(2)14-27(13-15)19-11-18(26-5-8-28-9-6-26)23-20(24-19)25-21(30)22-12-17-4-3-7-29-17/h11,15-17H,3-10,12-14H2,1-2H3,(H2,22,23,24,25,30)/t15-,16-,17+/m1/s1.
What are the key properties of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 434.61 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 100778104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).