1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea

C29H41FN6OS — CID 133179045

IUPAC1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
SMILESCC1CC(C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCOCC3)n2)C1
InChIInChI=1S/C29H41FN6OS/c1-21-16-22(2)19-36(18-21)26-17-25(35-12-4-3-5-13-35)32-27(33-26)34-28(38)31-20-29(10-14-37-15-11-29)23-6-8-24(30)9-7-23/h6-9,17,21-22H,3-5,10-16,18-20H2,1-2H3,(H2,31,32,33,34,38)
InChIKeyOUQFAVWFIMJOOC-UHFFFAOYSA-N
MW540.75 g/mol
LogP5.12
Rot. Bonds6

About 1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea

1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea (PubChem CID 133179045) has the molecular formula C29H41FN6OS and a molecular weight of 540.75 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
PubChem CID133179045
Molecular FormulaC29H41FN6OS
Molecular Weight540.75 g/mol
Exact Mass540.30
IUPAC Name1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
SMILESCC1CC(C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCOCC3)n2)C1
InChIInChI=1S/C29H41FN6OS/c1-21-16-22(2)19-36(18-21)26-17-25(35-12-4-3-5-13-35)32-27(33-26)34-28(38)31-20-29(10-14-37-15-11-29)23-6-8-24(30)9-7-23/h6-9,17,21-22H,3-5,10-16,18-20H2,1-2H3,(H2,31,32,33,34,38)
InChIKeyOUQFAVWFIMJOOC-UHFFFAOYSA-N
XLogP5.12
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 55.12
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-[(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-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100789037
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787206
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100789529
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-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790073
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 100790102
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789295
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 100789923
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100787005
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 133178914

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea?
The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea (CID 133179045) is 1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea?
The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea is CC1CC(C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCOCC3)n2)C1.
What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea?
The InChIKey is OUQFAVWFIMJOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN6OS/c1-21-16-22(2)19-36(18-21)26-17-25(35-12-4-3-5-13-35)32-27(33-26)34-28(38)31-20-29(10-14-37-15-11-29)23-6-8-24(30)9-7-23/h6-9,17,21-22H,3-5,10-16,18-20H2,1-2H3,(H2,31,32,33,34,38).
What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea?
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea has a molecular weight of 540.75 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea is sourced from PubChem (CID 133179045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).