(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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Related Compounds

1-[2,6-Diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethanol
CID 323915
[6-Amino-5-methyl-2-(methylsulfanyl)pyrimidin-4-yl](phenyl)methanol
CID 44580883
Cambridge id 5353925
CID 3480854
(2S)-1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol
CID 32159750
(2R)-1-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol
CID 32159754
1-[4-Amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-3-(2-fluorophenoxy)propan-2-ol
CID 42948821
2-(4-Amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanol
CID 110883647
[2,6-Diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methanol
CID 309675
(+/-)-2,6-Diamino-5-(p-chlorophenyl)-alpha-methyl-4-pyrimidine methanol, hydrochloride
CID 21557329
1-(4-Chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol
CID 54517865
1-(2-Chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol;hydrochloride
CID 70084193
1-(2-Chlorophenyl)-2-[(2-ethylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethanol
CID 70084194

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).