(3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine

C14H20ClN3O2S — CID 163920736

IUPAC(3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine
SMILESC[C@H]1COC[C@H](C)N1c1cc(CS(=O)C2CC2)nc(Cl)n1
InChIInChI=1S/C14H20ClN3O2S/c1-9-6-20-7-10(2)18(9)13-5-11(16-14(15)17-13)8-21(19)12-3-4-12/h5,9-10,12H,3-4,6-8H2,1-2H3/t9-,10-,21?/m0/s1
InChIKeyRAEUDBQIEVXSHZ-QUOWQDAJSA-N
MW329.85 g/mol
LogP2.15
Rot. Bonds4

About (3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine

(3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine (PubChem CID 163920736) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is (3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine.

Molecular Properties

Compound Name(3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine
PubChem CID163920736
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Name(3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine
SMILESC[C@H]1COC[C@H](C)N1c1cc(CS(=O)C2CC2)nc(Cl)n1
InChIInChI=1S/C14H20ClN3O2S/c1-9-6-20-7-10(2)18(9)13-5-11(16-14(15)17-13)8-21(19)12-3-4-12/h5,9-10,12H,3-4,6-8H2,1-2H3/t9-,10-,21?/m0/s1
InChIKeyRAEUDBQIEVXSHZ-QUOWQDAJSA-N
XLogP2.15
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.15
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
(3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine
CID 88855465
(3S,5S)-4-[4-chloro-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine
CID 139505234
(3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 169304968
(3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 89053604
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
[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
2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 166756249
9-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dimethylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 123814971
[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 87634481
[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid
CID 174603748

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine?
The IUPAC name of (3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine (CID 163920736) is (3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine.
What is the SMILES notation for (3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine?
The canonical SMILES for (3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine is C[C@H]1COC[C@H](C)N1c1cc(CS(=O)C2CC2)nc(Cl)n1.
What is the InChIKey of (3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine?
The InChIKey is RAEUDBQIEVXSHZ-QUOWQDAJSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c1-9-6-20-7-10(2)18(9)13-5-11(16-14(15)17-13)8-21(19)12-3-4-12/h5,9-10,12H,3-4,6-8H2,1-2H3/t9-,10-,21?/m0/s1.
What are the key properties of (3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine?
(3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine has a molecular weight of 329.85 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-4-[2-chloro-6-(cyclopropylsulfinylmethyl)pyrimidin-4-yl]-3,5-dimethylmorpholine is sourced from PubChem (CID 163920736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).