[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium

C16H19ClN3OS+ — CID 143742143

IUPAC[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium
SMILESC[C@H]1COCCN1c1cc(C[SH+]c2ccccc2)nc(Cl)n1
InChIInChI=1S/C16H18ClN3OS/c1-12-10-21-8-7-20(12)15-9-13(18-16(17)19-15)11-22-14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3/p+1/t12-/m0/s1
InChIKeyHDKLQJOFYJZSOY-LBPRGKRZSA-O
MW336.87 g/mol
LogP2.73
Rot. Bonds4

About [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium

[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium (PubChem CID 143742143) has the molecular formula C16H19ClN3OS+ and a molecular weight of 336.87 g/mol. Its IUPAC name is [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium.

Molecular Properties

Compound Name[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium
PubChem CID143742143
Molecular FormulaC16H19ClN3OS+
Molecular Weight336.87 g/mol
Exact Mass336.09
IUPAC Name[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium
SMILESC[C@H]1COCCN1c1cc(C[SH+]c2ccccc2)nc(Cl)n1
InChIInChI=1S/C16H18ClN3OS/c1-12-10-21-8-7-20(12)15-9-13(18-16(17)19-15)11-22-14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3/p+1/t12-/m0/s1
InChIKeyHDKLQJOFYJZSOY-LBPRGKRZSA-O
XLogP2.73
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[2-chloro-6-(pyridin-2-ylsulfanylmethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 59380226
(3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 169304968
4-[2-chloro-6-[[(S)-methylsulfinyl]methyl]pyrimidin-4-yl]-3-methylmorpholine
CID 88545272
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
(3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine
CID 88855465
[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol
CID 87543945
(3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 89053604
N-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanimine
CID 146533977
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
4-[6-(chloromethyl)-2-pyridinyl]-3-methylmorpholine
CID 62255022
1-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylmethanimine
CID 139406092
4-[4-chloro-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine
CID 139520999

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium?
The IUPAC name of [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium (CID 143742143) is [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium.
What is the SMILES notation for [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium?
The canonical SMILES for [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium is C[C@H]1COCCN1c1cc(C[SH+]c2ccccc2)nc(Cl)n1.
What is the InChIKey of [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium?
The InChIKey is HDKLQJOFYJZSOY-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H18ClN3OS/c1-12-10-21-8-7-20(12)15-9-13(18-16(17)19-15)11-22-14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3/p+1/t12-/m0/s1.
What are the key properties of [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium?
[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium has a molecular weight of 336.87 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium is sourced from PubChem (CID 143742143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).