4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine

C21H20ClN3OS — CID 174574959

IUPAC4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine
SMILESClc1ccc(SCc2ccccc2-c2nccc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H20ClN3OS/c22-17-5-7-18(8-6-17)27-15-16-3-1-2-4-19(16)21-23-10-9-20(24-21)25-11-13-26-14-12-25/h1-10H,11-15H2
InChIKeyVESCMLFUIHMGBN-UHFFFAOYSA-N
MW397.93 g/mol
LogP4.93
Rot. Bonds5

About 4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine

4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine (PubChem CID 174574959) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is 4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine
PubChem CID174574959
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine
SMILESClc1ccc(SCc2ccccc2-c2nccc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H20ClN3OS/c22-17-5-7-18(8-6-17)27-15-16-3-1-2-4-19(16)21-23-10-9-20(24-21)25-11-13-26-14-12-25/h1-10H,11-15H2
InChIKeyVESCMLFUIHMGBN-UHFFFAOYSA-N
XLogP4.93
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-(((4-Chlorophenyl)sulfanyl)methyl)-2-(2-pyridinyl)-4-pyrimidinyl)morpholine
CID 1489499
2-(2-Chlorophenyl)-6-(4-morpholinyl)-4-pyrimidinyl methyl sulfide
CID 852304
2-(4-Chlorophenyl)-6-(4-morpholinyl)-4-pyrimidinyl isopropyl sulfide
CID 852308
2-(4-Chlorophenyl)-6-(4-morpholinyl)-4-pyrimidinyl ethyl sulfide
CID 852318
4-{6-[(4-Chlorophenyl)sulfanyl]-2-phenyl-4-pyrimidinyl}morpholine
CID 1484728
2-(2-Chlorophenyl)-6-(2,6-dimethyl-4-morpholinyl)-4-pyrimidinyl ethyl sulfide
CID 5178600
2-(2-Chlorophenyl)-6-(4-morpholinyl)-4-pyrimidinyl propyl sulfide
CID 7315396
4-[5-Chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]morpholine
CID 23114580
4-[5-Chloro-4-[(4-chlorophenylthio)-(2,5-difluorophenyl)methyl]pyridin-2-yl]morpholine
CID 23114741
4-[2-[5-Chloro-4-[(4-chlorophenylthio)-(2,5-difluorophenyl)methyl]pyridin-2-yl]aminoethyl]morpholine
CID 23114883
2-[(4-Chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]pyrimidine
CID 69203993
[(5-Chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-lambda4-sulfane
CID 142260400

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine (CID 174574959) is 4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine is Clc1ccc(SCc2ccccc2-c2nccc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine?
The InChIKey is VESCMLFUIHMGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c22-17-5-7-18(8-6-17)27-15-16-3-1-2-4-19(16)21-23-10-9-20(24-21)25-11-13-26-14-12-25/h1-10H,11-15H2.
What are the key properties of 4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine?
4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine has a molecular weight of 397.93 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 174574959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).