2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol

C21H21ClFN3O2 — CID 58020158

IUPAC2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol
SMILESCOc1ccc(Cc2cnc(N(C)CCO)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H21ClFN3O2/c1-26(8-9-27)21-24-12-14(13-25-21)10-16-6-7-18(28-2)19(20(16)23)15-4-3-5-17(22)11-15/h3-7,11-13,27H,8-10H2,1-2H3
InChIKeyZHAYFNOTBPUCRW-UHFFFAOYSA-N
MW401.87 g/mol
LogP3.96
Rot. Bonds7

About 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol

2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol (PubChem CID 58020158) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol
PubChem CID58020158
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol
SMILESCOc1ccc(Cc2cnc(N(C)CCO)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H21ClFN3O2/c1-26(8-9-27)21-24-12-14(13-25-21)10-16-6-7-18(28-2)19(20(16)23)15-4-3-5-17(22)11-15/h3-7,11-13,27H,8-10H2,1-2H3
InChIKeyZHAYFNOTBPUCRW-UHFFFAOYSA-N
XLogP3.96
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol?
The IUPAC name of 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol (CID 58020158) is 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol is COc1ccc(Cc2cnc(N(C)CCO)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol?
The InChIKey is ZHAYFNOTBPUCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-26(8-9-27)21-24-12-14(13-25-21)10-16-6-7-18(28-2)19(20(16)23)15-4-3-5-17(22)11-15/h3-7,11-13,27H,8-10H2,1-2H3.
What are the key properties of 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol?
2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol has a molecular weight of 401.87 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol is sourced from PubChem (CID 58020158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).