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

C28H40N6O2S — CID 100789295

IUPAC1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)C1
InChIInChI=1S/C28H40N6O2S/c1-21-16-22(2)19-34(18-21)25-17-24(33-10-14-36-15-11-33)30-26(31-25)32-27(37)29-20-28(8-12-35-13-9-28)23-6-4-3-5-7-23/h3-7,17,21-22H,8-16,18-20H2,1-2H3,(H2,29,30,31,32,37)/t21-,22-/m1/s1
InChIKeyHVASTGHTABTUFE-FGZHOGPDSA-N
MW524.74 g/mol
LogP3.83
Rot. Bonds6

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

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (PubChem CID 100789295) has the molecular formula C28H40N6O2S and a molecular weight of 524.74 g/mol. Its IUPAC name is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
PubChem CID100789295
Molecular FormulaC28H40N6O2S
Molecular Weight524.74 g/mol
Exact Mass524.29
IUPAC Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)C1
InChIInChI=1S/C28H40N6O2S/c1-21-16-22(2)19-34(18-21)25-17-24(33-10-14-36-15-11-33)30-26(31-25)32-27(37)29-20-28(8-12-35-13-9-28)23-6-4-3-5-7-23/h3-7,17,21-22H,8-16,18-20H2,1-2H3,(H2,29,30,31,32,37)/t21-,22-/m1/s1
InChIKeyHVASTGHTABTUFE-FGZHOGPDSA-N
XLogP3.83
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.74
LogP ≤ 53.83
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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789380
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789378
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 100790140
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789422
1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 125046295
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787816
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133179324
1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178802
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100787528
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100787523
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789314
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 133179045

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-[(4-phenyloxan-4-yl)methyl]thiourea?
The IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (CID 100789295) is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-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-[(4-phenyloxan-4-yl)methyl]thiourea?
The canonical SMILES for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is C[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)C1.
What is the InChIKey of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The InChIKey is HVASTGHTABTUFE-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H40N6O2S/c1-21-16-22(2)19-34(18-21)25-17-24(33-10-14-36-15-11-33)30-26(31-25)32-27(37)29-20-28(8-12-35-13-9-28)23-6-4-3-5-7-23/h3-7,17,21-22H,8-16,18-20H2,1-2H3,(H2,29,30,31,32,37)/t21-,22-/m1/s1.
What are the key properties of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea has a molecular weight of 524.74 g/mol, XLogP of 3.83, 6 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-[(4-phenyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 100789295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).