(3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine

C14H22ClN3O2S — CID 88855465

IUPAC(3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1cc(CS(=O)C(C)(C)C)nc(Cl)n1
InChIInChI=1S/C14H22ClN3O2S/c1-10-8-20-6-5-18(10)12-7-11(16-13(15)17-12)9-21(19)14(2,3)4/h7,10H,5-6,8-9H2,1-4H3/t10-,21?/m0/s1
InChIKeyRCVRRXCAXHJZJF-LPOBJOOYSA-N
MW331.87 g/mol
LogP2.40
Rot. Bonds3

About (3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine (PubChem CID 88855465) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is (3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine
PubChem CID88855465
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name(3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1cc(CS(=O)C(C)(C)C)nc(Cl)n1
InChIInChI=1S/C14H22ClN3O2S/c1-10-8-20-6-5-18(10)12-7-11(16-13(15)17-12)9-21(19)14(2,3)4/h7,10H,5-6,8-9H2,1-4H3/t10-,21?/m0/s1
InChIKeyRCVRRXCAXHJZJF-LPOBJOOYSA-N
XLogP2.40
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 166756249
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
(3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 89053604
[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium
CID 143742143
(3S)-4-[2-chloro-6-(pyridin-2-ylsulfanylmethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 59380226
N-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanimine
CID 146533977
N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 138966363
[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid
CID 174603748
1-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylmethanimine
CID 139406092
(3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine
CID 163920736

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine (CID 88855465) is (3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1c1cc(CS(=O)C(C)(C)C)nc(Cl)n1.
What is the InChIKey of (3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is RCVRRXCAXHJZJF-LPOBJOOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-10-8-20-6-5-18(10)12-7-11(16-13(15)17-12)9-21(19)14(2,3)4/h7,10H,5-6,8-9H2,1-4H3/t10-,21?/m0/s1.
What are the key properties of (3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 331.87 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 88855465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).