2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol

C22H24FN3O3S — CID 142359421

IUPAC2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)SCC(O)c2ncc(F)cn2)cc1
InChIInChI=1S/C22H24FN3O3S/c1-28-19-7-3-16(4-8-19)13-26(14-17-5-9-20(29-2)10-6-17)30-15-21(27)22-24-11-18(23)12-25-22/h3-12,21,27H,13-15H2,1-2H3
InChIKeyXBBULMNPJZPCGM-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.02
Rot. Bonds10

About 2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol

2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol (PubChem CID 142359421) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol.

Molecular Properties

Compound Name2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol
PubChem CID142359421
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)SCC(O)c2ncc(F)cn2)cc1
InChIInChI=1S/C22H24FN3O3S/c1-28-19-7-3-16(4-8-19)13-26(14-17-5-9-20(29-2)10-6-17)30-15-21(27)22-24-11-18(23)12-25-22/h3-12,21,27H,13-15H2,1-2H3
InChIKeyXBBULMNPJZPCGM-UHFFFAOYSA-N
XLogP4.02
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-fluoropyrimidin-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 104606826
(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 134542446
(2R)-2-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 122702645
(1S,2S)-1-(5-fluoro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 122702089
methanol;1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-[1-(5-methoxypyrazin-2-yl)propan-2-ylsulfanyl]methanamine
CID 145191197
N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-1-(4-methoxyphenyl)methanamine
CID 134534763
(1S)-1-[5-[(4-methoxyphenyl)methyl-methylamino]-2-pyridinyl]ethanol
CID 83131957
5-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methylpyridine-2-sulfonamide
CID 178149371
2-[(4-fluorophenyl)methyl-methylamino]-1-(4-methoxyphenyl)ethanone
CID 60650628
6-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 63979680
1,1-dideuterio-N,N-bis[(4-methoxyphenyl)methyl]methanamine
CID 166042056
5-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 61311584

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol?
The IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol (CID 142359421) is 2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol.
What is the SMILES notation for 2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol?
The canonical SMILES for 2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol is COc1ccc(CN(Cc2ccc(OC)cc2)SCC(O)c2ncc(F)cn2)cc1.
What is the InChIKey of 2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol?
The InChIKey is XBBULMNPJZPCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-28-19-7-3-16(4-8-19)13-26(14-17-5-9-20(29-2)10-6-17)30-15-21(27)22-24-11-18(23)12-25-22/h3-12,21,27H,13-15H2,1-2H3.
What are the key properties of 2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol?
2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol has a molecular weight of 429.52 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(4-methoxyphenyl)methyl]amino]sulfanyl-1-(5-fluoropyrimidin-2-yl)ethanol is sourced from PubChem (CID 142359421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).