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

C29H42N6OS — CID 100789314

IUPAC1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESCC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)CC1
InChIInChI=1S/C29H42N6OS/c1-22-10-15-34(16-11-22)25-19-26(35-14-6-7-23(2)20-35)32-27(31-25)33-28(37)30-21-29(12-17-36-18-13-29)24-8-4-3-5-9-24/h3-5,8-9,19,22-23H,6-7,10-18,20-21H2,1-2H3,(H2,30,31,32,33,37)/t23-/m1/s1
InChIKeyHFOHRNKEBLHUTA-HSZRJFAPSA-N
MW522.76 g/mol
LogP4.98
Rot. Bonds6

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

1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (PubChem CID 100789314) has the molecular formula C29H42N6OS and a molecular weight of 522.76 g/mol. Its IUPAC name is 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
PubChem CID100789314
Molecular FormulaC29H42N6OS
Molecular Weight522.76 g/mol
Exact Mass522.31
IUPAC Name1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESCC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)CC1
InChIInChI=1S/C29H42N6OS/c1-22-10-15-34(16-11-22)25-19-26(35-14-6-7-23(2)20-35)32-27(31-25)33-28(37)30-21-29(12-17-36-18-13-29)24-8-4-3-5-9-24/h3-5,8-9,19,22-23H,6-7,10-18,20-21H2,1-2H3,(H2,30,31,32,33,37)/t23-/m1/s1
InChIKeyHFOHRNKEBLHUTA-HSZRJFAPSA-N
XLogP4.98
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.76
LogP ≤ 54.98
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-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 125046295
1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789419
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133179423
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-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133178963
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786329
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-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787919
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 100790181
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100789607
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786356

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-[(4-phenyloxan-4-yl)methyl]thiourea?
The IUPAC name of 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (CID 100789314) is 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-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-[(4-phenyloxan-4-yl)methyl]thiourea?
The canonical SMILES for 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is CC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)CC1.
What is the InChIKey of 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The InChIKey is HFOHRNKEBLHUTA-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H42N6OS/c1-22-10-15-34(16-11-22)25-19-26(35-14-6-7-23(2)20-35)32-27(31-25)33-28(37)30-21-29(12-17-36-18-13-29)24-8-4-3-5-9-24/h3-5,8-9,19,22-23H,6-7,10-18,20-21H2,1-2H3,(H2,30,31,32,33,37)/t23-/m1/s1.
What are the key properties of 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea has a molecular weight of 522.76 g/mol, XLogP of 4.98, 6 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-[(4-phenyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 100789314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).