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

C20H32N6O2S — CID 125047069

IUPAC1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESC[C@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NC[C@H]3CCCO3)n2)C1
InChIInChI=1S/C20H32N6O2S/c1-15-4-2-6-26(14-15)18-12-17(25-7-10-27-11-8-25)22-19(23-18)24-20(29)21-13-16-5-3-9-28-16/h12,15-16H,2-11,13-14H2,1H3,(H2,21,22,23,24,29)/t15-,16+/m0/s1
InChIKeyWXSBUUDVHSLCDS-JKSUJKDBSA-N
MW420.58 g/mol
LogP2.01
Rot. Bonds5

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

1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 125047069) has the molecular formula C20H32N6O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID125047069
Molecular FormulaC20H32N6O2S
Molecular Weight420.58 g/mol
Exact Mass420.23
IUPAC Name1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESC[C@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NC[C@H]3CCCO3)n2)C1
InChIInChI=1S/C20H32N6O2S/c1-15-4-2-6-26(14-15)18-12-17(25-7-10-27-11-8-25)22-19(23-18)24-20(29)21-13-16-5-3-9-28-16/h12,15-16H,2-11,13-14H2,1H3,(H2,21,22,23,24,29)/t15-,16+/m0/s1
InChIKeyWXSBUUDVHSLCDS-JKSUJKDBSA-N
XLogP2.01
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.01
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)-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-[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-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-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197065
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-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 125048634

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 125047069) is 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is C[C@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NC[C@H]3CCCO3)n2)C1.
What is the InChIKey of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is WXSBUUDVHSLCDS-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H32N6O2S/c1-15-4-2-6-26(14-15)18-12-17(25-7-10-27-11-8-25)22-19(23-18)24-20(29)21-13-16-5-3-9-28-16/h12,15-16H,2-11,13-14H2,1H3,(H2,21,22,23,24,29)/t15-,16+/m0/s1.
What are the key properties of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 420.58 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 125047069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).