(3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine

C13H18ClN3O3S — CID 89053604

IUPAC(3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
SMILESC=C(C)S(=O)(=O)Cc1cc(N2CCOC[C@@H]2C)nc(Cl)n1
InChIInChI=1S/C13H18ClN3O3S/c1-9(2)21(18,19)8-11-6-12(16-13(14)15-11)17-4-5-20-7-10(17)3/h6,10H,1,4-5,7-8H2,2-3H3/t10-/m0/s1
InChIKeyRJJLHWWPFIQYNI-JTQLQIEISA-N
MW331.83 g/mol
LogP1.80
Rot. Bonds4

About (3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 89053604) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is (3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID89053604
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC Name(3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
SMILESC=C(C)S(=O)(=O)Cc1cc(N2CCOC[C@@H]2C)nc(Cl)n1
InChIInChI=1S/C13H18ClN3O3S/c1-9(2)21(18,19)8-11-6-12(16-13(14)15-11)17-4-5-20-7-10(17)3/h6,10H,1,4-5,7-8H2,2-3H3/t10-/m0/s1
InChIKeyRJJLHWWPFIQYNI-JTQLQIEISA-N
XLogP1.80
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine with MolForge

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Related Compounds

N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 138966363
4-[2-chloro-6-[[(S)-methylsulfinyl]methyl]pyrimidin-4-yl]-3-methylmorpholine
CID 88545272
(3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 169304968
(3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine
CID 88855465
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
N-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanimine
CID 146533977
[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium
CID 143742143
2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 166756249
CID 167996467
CID 167996467
1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide
CID 155388386
3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid
CID 155388408
(3R)-4-[6-chloro-5-methyl-4-(methylsulfonylmethyl)-2-pyridinyl]-3-methylmorpholine
CID 166928268

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine (CID 89053604) is (3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine is C=C(C)S(=O)(=O)Cc1cc(N2CCOC[C@@H]2C)nc(Cl)n1.
What is the InChIKey of (3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is RJJLHWWPFIQYNI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c1-9(2)21(18,19)8-11-6-12(16-13(14)15-11)17-4-5-20-7-10(17)3/h6,10H,1,4-5,7-8H2,2-3H3/t10-/m0/s1.
What are the key properties of (3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 331.83 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 89053604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).