1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea

C27H37FN6OS — CID 100790102

IUPAC1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
SMILESFc1ccc(C2(CNC(=S)Nc3nc(N4CCCCC4)cc(N4CCCCC4)n3)CCOCC2)cc1
InChIInChI=1S/C27H37FN6OS/c28-22-9-7-21(8-10-22)27(11-17-35-18-12-27)20-29-26(36)32-25-30-23(33-13-3-1-4-14-33)19-24(31-25)34-15-5-2-6-16-34/h7-10,19H,1-6,11-18,20H2,(H2,29,30,31,32,36)
InChIKeyADBWWALLGTZKRX-UHFFFAOYSA-N
MW512.70 g/mol
LogP4.63
Rot. Bonds6

About 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea

1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea (PubChem CID 100790102) has the molecular formula C27H37FN6OS and a molecular weight of 512.70 g/mol. Its IUPAC name is 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
PubChem CID100790102
Molecular FormulaC27H37FN6OS
Molecular Weight512.70 g/mol
Exact Mass512.27
IUPAC Name1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
SMILESFc1ccc(C2(CNC(=S)Nc3nc(N4CCCCC4)cc(N4CCCCC4)n3)CCOCC2)cc1
InChIInChI=1S/C27H37FN6OS/c28-22-9-7-21(8-10-22)27(11-17-35-18-12-27)20-29-26(36)32-25-30-23(33-13-3-1-4-14-33)19-24(31-25)34-15-5-2-6-16-34/h7-10,19H,1-6,11-18,20H2,(H2,29,30,31,32,36)
InChIKeyADBWWALLGTZKRX-UHFFFAOYSA-N
XLogP4.63
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.63
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-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790073
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100788935
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 133179045
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100789513
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788924
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100790053
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-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789403
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100786669
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100789724
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787213
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133178891

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea?
The IUPAC name of 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea (CID 100790102) is 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea.
What is the SMILES notation for 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea?
The canonical SMILES for 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea is Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCCC4)cc(N4CCCCC4)n3)CCOCC2)cc1.
What is the InChIKey of 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea?
The InChIKey is ADBWWALLGTZKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN6OS/c28-22-9-7-21(8-10-22)27(11-17-35-18-12-27)20-29-26(36)32-25-30-23(33-13-3-1-4-14-33)19-24(31-25)34-15-5-2-6-16-34/h7-10,19H,1-6,11-18,20H2,(H2,29,30,31,32,36).
What are the key properties of 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea?
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea has a molecular weight of 512.70 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea is sourced from PubChem (CID 100790102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).