(1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol

C20H20ClN3OS — CID 25331771

IUPAC(1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol
SMILESCCc1nc(SC[C@@H](O)c2ccccc2)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3OS/c1-2-16-18(14-8-10-15(21)11-9-14)19(22)24-20(23-16)26-12-17(25)13-6-4-3-5-7-13/h3-11,17,25H,2,12H2,1H3,(H2,22,23,24)/t17-/m1/s1
InChIKeyKSEXYBDZBHMTCU-QGZVFWFLSA-N
MW385.92 g/mol
LogP4.77
Rot. Bonds6

About (1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol

(1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol (PubChem CID 25331771) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is (1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol
PubChem CID25331771
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name(1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol
SMILESCCc1nc(SC[C@@H](O)c2ccccc2)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3OS/c1-2-16-18(14-8-10-15(21)11-9-14)19(22)24-20(23-16)26-12-17(25)13-6-4-3-5-7-13/h3-11,17,25H,2,12H2,1H3,(H2,22,23,24)/t17-/m1/s1
InChIKeyKSEXYBDZBHMTCU-QGZVFWFLSA-N
XLogP4.77
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol?
The IUPAC name of (1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol (CID 25331771) is (1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol.
What is the SMILES notation for (1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol?
The canonical SMILES for (1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol is CCc1nc(SC[C@@H](O)c2ccccc2)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of (1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol?
The InChIKey is KSEXYBDZBHMTCU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-2-16-18(14-8-10-15(21)11-9-14)19(22)24-20(23-16)26-12-17(25)13-6-4-3-5-7-13/h3-11,17,25H,2,12H2,1H3,(H2,22,23,24)/t17-/m1/s1.
What are the key properties of (1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol?
(1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol has a molecular weight of 385.92 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol is sourced from PubChem (CID 25331771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).