1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide

C13H21ClN4O3S — CID 155388386

IUPAC1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide
SMILESCC[C@H]1COCCN1c1cc(CS(=O)(=O)N(C)C)nc(Cl)n1
InChIInChI=1S/C13H21ClN4O3S/c1-4-11-8-21-6-5-18(11)12-7-10(15-13(14)16-12)9-22(19,20)17(2)3/h7,11H,4-6,8-9H2,1-3H3/t11-/m0/s1
InChIKeyACOOWQJYRAOSDA-NSHDSACASA-N
MW348.86 g/mol
LogP1.14
Rot. Bonds5

About 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide

1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 155388386) has the molecular formula C13H21ClN4O3S and a molecular weight of 348.86 g/mol. Its IUPAC name is 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide
PubChem CID155388386
Molecular FormulaC13H21ClN4O3S
Molecular Weight348.86 g/mol
Exact Mass348.10
IUPAC Name1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide
SMILESCC[C@H]1COCCN1c1cc(CS(=O)(=O)N(C)C)nc(Cl)n1
InChIInChI=1S/C13H21ClN4O3S/c1-4-11-8-21-6-5-18(11)12-7-10(15-13(14)16-12)9-22(19,20)17(2)3/h7,11H,4-6,8-9H2,1-3H3/t11-/m0/s1
InChIKeyACOOWQJYRAOSDA-NSHDSACASA-N
XLogP1.14
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid
CID 155388408
1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide
CID 142605138
1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 155401758
methyl 2-chloro-6-(3-ethylmorpholin-4-yl)pyrimidine-4-carboxylate
CID 76561309
(3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 89053604
4-(6-chloro-2-pyridinyl)-3-ethylmorpholine
CID 63585973
4-chloro-6-(3-ethylmorpholin-4-yl)-N-methylpyrimidin-2-amine
CID 76806771
1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N-ethylmethanesulfonamide
CID 142605120
N,N-diethyl-1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]methanesulfonamide
CID 155389935
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
tert-butyl-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(2-methylsulfonylpropan-2-yl)-2-pyridinyl]tin
CID 154639218

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide (CID 155388386) is 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide is CC[C@H]1COCCN1c1cc(CS(=O)(=O)N(C)C)nc(Cl)n1.
What is the InChIKey of 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is ACOOWQJYRAOSDA-NSHDSACASA-N. The full InChI is InChI=1S/C13H21ClN4O3S/c1-4-11-8-21-6-5-18(11)12-7-10(15-13(14)16-12)9-22(19,20)17(2)3/h7,11H,4-6,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide?
1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 348.86 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 155388386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).