2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C18H22ClN3OS — CID 136618585

IUPAC2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESC=C(c1cccc(Cl)c1CSc1nc(C)cc(=O)[nH]1)N(CC)CC
InChIInChI=1S/C18H22ClN3OS/c1-5-22(6-2)13(4)14-8-7-9-16(19)15(14)11-24-18-20-12(3)10-17(23)21-18/h7-10H,4-6,11H2,1-3H3,(H,20,21,23)
InChIKeySZTNTKAQQWPMPW-UHFFFAOYSA-N
MW363.91 g/mol
LogP4.34
Rot. Bonds7

About 2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136618585) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is 2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136618585
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESC=C(c1cccc(Cl)c1CSc1nc(C)cc(=O)[nH]1)N(CC)CC
InChIInChI=1S/C18H22ClN3OS/c1-5-22(6-2)13(4)14-8-7-9-16(19)15(14)11-24-18-20-12(3)10-17(23)21-18/h7-10H,4-6,11H2,1-3H3,(H,20,21,23)
InChIKeySZTNTKAQQWPMPW-UHFFFAOYSA-N
XLogP4.34
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 136618585) is 2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is C=C(c1cccc(Cl)c1CSc1nc(C)cc(=O)[nH]1)N(CC)CC.
What is the InChIKey of 2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is SZTNTKAQQWPMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-5-22(6-2)13(4)14-8-7-9-16(19)15(14)11-24-18-20-12(3)10-17(23)21-18/h7-10H,4-6,11H2,1-3H3,(H,20,21,23).
What are the key properties of 2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 363.91 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136618585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).