4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine

C19H19ClF3N3O2S — CID 163602148

IUPAC4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine
SMILESCC1COCCN1c1cc(C2(S(=O)c3ccccc3C(F)(F)F)CC2)nc(Cl)n1
InChIInChI=1S/C19H19ClF3N3O2S/c1-12-11-28-9-8-26(12)16-10-15(24-17(20)25-16)18(6-7-18)29(27)14-5-3-2-4-13(14)19(21,22)23/h2-5,10,12H,6-9,11H2,1H3
InChIKeyGYOQKVIOBHQUQK-UHFFFAOYSA-N
MW445.89 g/mol
LogP4.17
Rot. Bonds4

About 4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine

4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 163602148) has the molecular formula C19H19ClF3N3O2S and a molecular weight of 445.89 g/mol. Its IUPAC name is 4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID163602148
Molecular FormulaC19H19ClF3N3O2S
Molecular Weight445.89 g/mol
Exact Mass445.08
IUPAC Name4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine
SMILESCC1COCCN1c1cc(C2(S(=O)c3ccccc3C(F)(F)F)CC2)nc(Cl)n1
InChIInChI=1S/C19H19ClF3N3O2S/c1-12-11-28-9-8-26(12)16-10-15(24-17(20)25-16)18(6-7-18)29(27)14-5-3-2-4-13(14)19(21,22)23/h2-5,10,12H,6-9,11H2,1H3
InChIKeyGYOQKVIOBHQUQK-UHFFFAOYSA-N
XLogP4.17
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid
CID 174603748
CID 167996467
CID 167996467
4-[2-chloro-6-[[(S)-methylsulfinyl]methyl]pyrimidin-4-yl]-3-methylmorpholine
CID 88545272
(3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine
CID 157257781
N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide
CID 123461629
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
(3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine
CID 88855465
[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium
CID 143742143
N-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanimine
CID 146533977
2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 166756249
[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol
CID 87543945
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of 4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine (CID 163602148) is 4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for 4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for 4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine is CC1COCCN1c1cc(C2(S(=O)c3ccccc3C(F)(F)F)CC2)nc(Cl)n1.
What is the InChIKey of 4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is GYOQKVIOBHQUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2S/c1-12-11-28-9-8-26(12)16-10-15(24-17(20)25-16)18(6-7-18)29(27)14-5-3-2-4-13(14)19(21,22)23/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine?
4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 445.89 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 163602148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).