(2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate

C17H15Cl2N4O3S- — CID 174603756

IUPAC(2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate
SMILESC[C@H]1COCCN1c1cc(C(c2ccc(C#N)cc2Cl)S(=O)[O-])nc(Cl)n1
InChIInChI=1S/C17H16Cl2N4O3S/c1-10-9-26-5-4-23(10)15-7-14(21-17(19)22-15)16(27(24)25)12-3-2-11(8-20)6-13(12)18/h2-3,6-7,10,16H,4-5,9H2,1H3,(H,24,25)/p-1/t10-,16?/m0/s1
InChIKeyZTSOTVYFGOEEQJ-VQVVDHBBSA-M
MW426.31 g/mol
LogP2.85
Rot. Bonds4

About (2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate

(2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate (PubChem CID 174603756) has the molecular formula C17H15Cl2N4O3S- and a molecular weight of 426.31 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate
PubChem CID174603756
Molecular FormulaC17H15Cl2N4O3S-
Molecular Weight426.31 g/mol
Exact Mass425.02
IUPAC Name(2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate
SMILESC[C@H]1COCCN1c1cc(C(c2ccc(C#N)cc2Cl)S(=O)[O-])nc(Cl)n1
InChIInChI=1S/C17H16Cl2N4O3S/c1-10-9-26-5-4-23(10)15-7-14(21-17(19)22-15)16(27(24)25)12-3-2-11(8-20)6-13(12)18/h2-3,6-7,10,16H,4-5,9H2,1H3,(H,24,25)/p-1/t10-,16?/m0/s1
InChIKeyZTSOTVYFGOEEQJ-VQVVDHBBSA-M
XLogP2.85
TPSA102.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-Benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 71525017
4-(4-Chlorophenyl)-2-(methylthio)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 20995302
2-[(2-Chlorobenzyl)sulfanyl]-4-morpholino-6-phenyl-5-pyrimidinecarbonitrile
CID 1471904
2-[5-[(3-Chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile
CID 46134989
4-(4-Chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 171906335
3-chloro-4-[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzonitrile
CID 57546545
3-chloro-4-[[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]benzonitrile
CID 57546720
2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]aniline
CID 59379925
4-Chloro-6-(3-chlorophenyl)-2-morpholinopyrimidine-5-carbonitrile
CID 86610312
N-[4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)phenyl]ethanesulfonamide
CID 87606434
N-[4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)phenyl]-N-methylmethanesulfonamide
CID 87625155
(3S)-4-[2-(3-chlorophenyl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 141203755

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate?
The IUPAC name of (2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate (CID 174603756) is (2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate.
What is the SMILES notation for (2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate?
The canonical SMILES for (2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate is C[C@H]1COCCN1c1cc(C(c2ccc(C#N)cc2Cl)S(=O)[O-])nc(Cl)n1.
What is the InChIKey of (2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate?
The InChIKey is ZTSOTVYFGOEEQJ-VQVVDHBBSA-M. The full InChI is InChI=1S/C17H16Cl2N4O3S/c1-10-9-26-5-4-23(10)15-7-14(21-17(19)22-15)16(27(24)25)12-3-2-11(8-20)6-13(12)18/h2-3,6-7,10,16H,4-5,9H2,1H3,(H,24,25)/p-1/t10-,16?/m0/s1.
What are the key properties of (2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate?
(2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate has a molecular weight of 426.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate is sourced from PubChem (CID 174603756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).