1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol

C21H21ClFN3O2S — CID 42948821

IUPAC1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol
SMILESCCc1nc(SCC(O)COc2ccccc2F)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN3O2S/c1-2-17-19(13-7-9-14(22)10-8-13)20(24)26-21(25-17)29-12-15(27)11-28-18-6-4-3-5-16(18)23/h3-10,15,27H,2,11-12H2,1H3,(H2,24,25,26)
InChIKeyWDQKLJCWAMCIHC-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.61
Rot. Bonds8

About 1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol

1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol (PubChem CID 42948821) has the molecular formula C21H21ClFN3O2S and a molecular weight of 433.94 g/mol. Its IUPAC name is 1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol
PubChem CID42948821
Molecular FormulaC21H21ClFN3O2S
Molecular Weight433.94 g/mol
Exact Mass433.10
IUPAC Name1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol
SMILESCCc1nc(SCC(O)COc2ccccc2F)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN3O2S/c1-2-17-19(13-7-9-14(22)10-8-13)20(24)26-21(25-17)29-12-15(27)11-28-18-6-4-3-5-16(18)23/h3-10,15,27H,2,11-12H2,1H3,(H2,24,25,26)
InChIKeyWDQKLJCWAMCIHC-UHFFFAOYSA-N
XLogP4.61
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol (CID 42948821) is 1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol is CCc1nc(SCC(O)COc2ccccc2F)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol?
The InChIKey is WDQKLJCWAMCIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2S/c1-2-17-19(13-7-9-14(22)10-8-13)20(24)26-21(25-17)29-12-15(27)11-28-18-6-4-3-5-16(18)23/h3-10,15,27H,2,11-12H2,1H3,(H2,24,25,26).
What are the key properties of 1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol?
1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol has a molecular weight of 433.94 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 42948821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).